Startseite The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)
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The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)

  • Tebogo M. L. Mokoto ORCID logo , Andreas Lemmerer ORCID logo , Yasien Sayed ORCID logo und Mark G. Smith ORCID logo EMAIL logo
Veröffentlicht/Copyright: 19. Januar 2024
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Zeitschrift für Kristallographie - New Crystal Structures
Aus der Zeitschrift Zeitschrift für Kristallographie - New Crystal Structures Band 239 Heft 2

Abstract

2(C37H48N4O5), C4H10O, orthorhombic, P212121 (no. 19), a = 11.8629(3) Å, b = 23.3541(6) Å, c = 27.4519(7) Å, V = 7605.5(3) Å3, Z = 4, Rgt(F) = 0.0355, wRref(F2) = 0.0979, T = 123 K.

CCDC no.: 2227179

Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Colourless needle
Size: 0.59 × 0.08 × 0.05 mm
Wavelength:

μ:		 CuKα radiation (1.54178 Å)

0.62 mm−1
Diffractometer, scan mode:

θmax, completeness:		 Bruker D8 Venture Photon CCD, ω

73.1°, >99 %
N(hkl)measured, N(hkl)unique, Rint: 167390, 15008, 0.045
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 14592
N(param)refined: 926
Programs: Bruker ( 1 ), SHELX ( 2 , 3 ), WinGX/ORTEP ( 4 ), Mercury ( 5 ), PLATON ( 6 )
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z Uiso*/Ueq
C1A 0.11299 (15) 0.71769 (8) 0.61258 (7) 0.0208 (4)
C2A 0.10626 (16) 0.76316 (9) 0.64529 (8) 0.0271 (4)
C3A 0.07929 (18) 0.81682 (9) 0.62704 (10) 0.0348 (5)
H3A 0.073857 0.848531 0.648591 0.042*
C4A 0.06036 (18) 0.82457 (9) 0.57809 (10) 0.0365 (5)
H4A 0.0414 0.86151 0.566143 0.044*
C5A 0.06866 (17) 0.77906 (10) 0.54607 (8) 0.0310 (5)
H5A 0.056074 0.785171 0.512294 0.037*
C6A 0.09515 (16) 0.72455 (8) 0.56267 (7) 0.0234 (4)
C7A 0.1319 (2) 0.75478 (13) 0.69863 (9) 0.0476 (7)
H7AA 0.211703 0.762887 0.704655 0.071*
H7AB 0.115246 0.715129 0.707867 0.071*
H7AC 0.085258 0.780862 0.718032 0.071*
C8A 0.1071 (2) 0.67534 (10) 0.52758 (9) 0.0363 (5)
H8AA 0.046019 0.647822 0.533021 0.055*
H8AB 0.179851 0.656434 0.532787 0.055*
H8AC 0.103186 0.689757 0.494093 0.055*
C9A 0.05476 (16) 0.62734 (8) 0.64240 (8) 0.0239 (4)
H9AA 0.0118 0.617085 0.612735 0.029*
H9AB 0.003089 0.647217 0.665114 0.029*
C10A 0.10040 (16) 0.57359 (8) 0.66619 (7) 0.0207 (4)
C11A 0.26996 (15) 0.52296 (8) 0.69411 (7) 0.0206 (4)
H11A 0.220602 0.504813 0.719285 0.025*
C12A 0.29090 (17) 0.47918 (8) 0.65303 (7) 0.0251 (4)
H12C 0.221398 0.475796 0.633274 0.03*
H12D 0.351096 0.494085 0.631514 0.03*
C13A 0.32438 (17) 0.42023 (8) 0.67039 (7) 0.0250 (4)
C14A 0.24209 (18) 0.37791 (9) 0.67410 (8) 0.0281 (4)
H14A 0.165596 0.387013 0.66741 0.034*
C15A 0.27100 (19) 0.32267 (9) 0.68746 (8) 0.0318 (5)
H15A 0.214508 0.293905 0.689128 0.038*
C16A 0.38183 (19) 0.30910 (9) 0.69843 (8) 0.0319 (5)
H16A 0.401524 0.271105 0.707401 0.038*
C17A 0.46377 (19) 0.35133 (9) 0.69622 (9) 0.0352 (5)
H17A 0.53946 0.342662 0.704786 0.042*
C18A 0.43512 (18) 0.40635 (9) 0.68146 (9) 0.0317 (5)
H18A 0.492064 0.434792 0.67892 0.038*
C19A 0.37911 (15) 0.54270 (8) 0.71865 (7) 0.0211 (4)
H19A 0.41901 0.508714 0.732566 0.025*
C20A 0.36202 (16) 0.58749 (8) 0.75879 (7) 0.0221 (4)
H20C 0.435053 0.593307 0.775519 0.027*
H20D 0.341496 0.624217 0.743121 0.027*
C21A 0.27357 (16) 0.57394 (8) 0.79713 (7) 0.0221 (4)
H21A 0.199644 0.569325 0.780069 0.027*
C22A 0.26037 (18) 0.62282 (9) 0.83484 (8) 0.0290 (4)
H22C 0.238261 0.658146 0.817339 0.035*
H22D 0.198029 0.612805 0.857247 0.035*
C23A 0.36399 (18) 0.63552 (9) 0.86479 (7) 0.0278 (4)
C24A 0.4332 (2) 0.68207 (11) 0.85471 (9) 0.0440 (6)
H24A 0.415686 0.706202 0.827904 0.053*
C25A 0.5274 (3) 0.69409 (15) 0.88298 (10) 0.0602 (9)
H25A 0.573169 0.726291 0.875495 0.072*
C26A 0.5546 (3) 0.65940 (15) 0.92184 (10) 0.0568 (8)
H26A 0.619119 0.667488 0.941176 0.068*
C27A 0.4883 (3) 0.61343 (12) 0.93227 (9) 0.0482 (7)
H27A 0.507308 0.589171 0.958809 0.058*
C28A 0.3929 (2) 0.60154 (9) 0.90450 (8) 0.0368 (5)
H28A 0.346754 0.569746 0.91281 0.044*
C29A 0.22001 (15) 0.48919 (8) 0.84371 (6) 0.0194 (4)
C30A 0.26100 (15) 0.43698 (8) 0.87215 (6) 0.0193 (4)
H30A 0.341842 0.430376 0.863493 0.023*
C31A 0.19511 (16) 0.38253 (8) 0.85942 (8) 0.0245 (4)
H31A 0.114213 0.388746 0.868192 0.029*
C32A 0.20207 (18) 0.37122 (10) 0.80472 (8) 0.0325 (5)
H32D 0.170522 0.403918 0.786977 0.049*
H32E 0.159113 0.336618 0.796777 0.049*
H32F 0.281056 0.365872 0.7953 0.049*
C33A 0.2390 (2) 0.33126 (9) 0.88855 (10) 0.0370 (5)
H33D 0.31812 0.32427 0.880175 0.055*
H33E 0.194141 0.297265 0.880662 0.055*
H33F 0.232844 0.339424 0.923468 0.055*
C34A 0.35445 (15) 0.45805 (8) 0.94969 (6) 0.0188 (4)
C35A 0.14625 (17) 0.45706 (11) 0.94810 (8) 0.0339 (5)
H35Ca 0.121094 0.418888 0.959403 0.041*
H35Da 0.090275 0.471302 0.924254 0.041*
H35Eb 0.119939 0.497116 0.944913 0.041*
H35Fb 0.091188 0.432201 0.931159 0.041*
C36Aa 0.1507 (2) 0.49715 (15) 0.99064 (10) 0.0320 (9)
H36Ea 0.077414 0.497061 1.007889 0.038*
H36Fa 0.165963 0.536595 0.979195 0.038*
C36Cb 0.1486 (6) 0.4420 (4) 0.9986 (2) 0.041 (2)
H36Cb 0.163894 0.40055 1.002137 0.049*
H36Db 0.074574 0.450337 1.013655 0.049*
C37A 0.24400 (18) 0.47772 (13) 1.02503 (8) 0.0400 (6)
H37Ca 0.254265 0.506198 1.051377 0.048*
H37Da 0.223715 0.440568 1.040023 0.048*
H37Eb 0.22188 0.518532 1.026961 0.048*
H37Fb 0.255201 0.463214 1.058572 0.048*
N1A 0.21147 (13) 0.57278 (7) 0.67413 (6) 0.0223 (3)
N2A 0.29987 (13) 0.51946 (7) 0.82116 (6) 0.0196 (3)
N3A 0.25580 (13) 0.45154 (7) 0.92420 (6) 0.0213 (3)
N4A 0.34713 (15) 0.47194 (8) 0.99741 (6) 0.0258 (4)
O1A 0.14606 (11) 0.66429 (6) 0.62985 (6) 0.0299 (3)
O2A 0.03559 (11) 0.53452 (6) 0.67748 (5) 0.0264 (3)
O3A 0.45040 (12) 0.56988 (6) 0.68359 (5) 0.0258 (3)
O4A 0.11947 (11) 0.50353 (6) 0.84354 (5) 0.0248 (3)
O5A 0.44766 (11) 0.45256 (6) 0.92974 (5) 0.0211 (3)
C1B 0.61132 (15) 0.29326 (8) 0.86633 (7) 0.0201 (4)
C2B 0.63111 (16) 0.30061 (8) 0.91587 (7) 0.0237 (4)
C3B 0.62162 (18) 0.25264 (9) 0.94573 (8) 0.0297 (4)
H3B 0.634773 0.256303 0.979722 0.036*
C4B 0.59336 (18) 0.19978 (9) 0.92666 (9) 0.0323 (5)
H4B 0.588497 0.167382 0.947475 0.039*
C5B 0.57212 (17) 0.19388 (8) 0.87736 (9) 0.0296 (4)
H5B 0.552435 0.157435 0.864564 0.035*
C6B 0.57936 (16) 0.24096 (8) 0.84630 (8) 0.0249 (4)
C7B 0.66156 (19) 0.35805 (9) 0.93661 (8) 0.0308 (4)
H7BA 0.592592 0.379162 0.944583 0.046*
H7BB 0.705347 0.379698 0.912582 0.046*
H7BC 0.706618 0.352787 0.966192 0.046*
C8B 0.5515 (2) 0.23579 (10) 0.79301 (9) 0.0362 (5)
H8BA 0.490459 0.262406 0.784867 0.054*
H8BB 0.527475 0.196522 0.785876 0.054*
H8BC 0.618336 0.24507 0.773588 0.054*
C9B 0.54505 (15) 0.38132 (8) 0.83265 (7) 0.0202 (4)
H9BA 0.513601 0.387222 0.865671 0.024*
H9BB 0.483175 0.368513 0.811036 0.024*
C10B 0.59340 (16) 0.43704 (8) 0.81381 (6) 0.0193 (4)
C11B 0.76684 (15) 0.48839 (8) 0.79054 (7) 0.0202 (4)
H11B 0.722091 0.505404 0.763273 0.024*
C12B 0.78071 (17) 0.53417 (8) 0.83061 (7) 0.0246 (4)
H12A 0.707807 0.539377 0.847601 0.03*
H12B 0.836468 0.520587 0.854827 0.03*
C13B 0.81883 (17) 0.59084 (8) 0.81048 (7) 0.0235 (4)
C14B 0.73955 (17) 0.62833 (9) 0.79103 (8) 0.0278 (4)
H14B 0.661791 0.618654 0.791869 0.033*
C15B 0.7735 (2) 0.67994 (9) 0.77037 (8) 0.0326 (5)
H15B 0.718667 0.705178 0.757179 0.039*
C16B 0.8854 (2) 0.69479 (9) 0.76883 (9) 0.0345 (5)
H16B 0.908113 0.729999 0.754524 0.041*
C17B 0.96440 (19) 0.65818 (9) 0.78820 (10) 0.0388 (5)
H17B 1.041979 0.668216 0.787263 0.047*
C18B 0.93163 (18) 0.60658 (9) 0.80915 (9) 0.0325 (5)
H18B 0.986981 0.581865 0.822688 0.039*
C19B 0.87981 (15) 0.46779 (8) 0.77006 (7) 0.0208 (4)
H19B 0.923329 0.501346 0.75747 0.025*
C20B 0.86936 (16) 0.42250 (8) 0.72979 (7) 0.0226 (4)
H20A 0.943692 0.418654 0.713722 0.027*
H20B 0.851985 0.385281 0.745328 0.027*
C21B 0.78160 (16) 0.43357 (8) 0.69069 (7) 0.0221 (4)
H21B 0.707656 0.43935 0.707483 0.027*
C22B 0.76776 (18) 0.38231 (9) 0.65557 (8) 0.0284 (4)
H22A 0.734881 0.349978 0.674059 0.034*
H22B 0.712765 0.393173 0.630065 0.034*
C23B 0.87387 (18) 0.36139 (9) 0.63074 (8) 0.0295 (4)
C24B 0.9204 (2) 0.30871 (10) 0.64328 (9) 0.0360 (5)
H24B 0.886944 0.286748 0.668569 0.043*
C25B 1.0150 (2) 0.28777 (11) 0.61937 (10) 0.0435 (6)
H25B 1.045085 0.251548 0.628241 0.052*
C26B 1.0655 (2) 0.31904 (12) 0.58296 (9) 0.0453 (6)
H26B 1.129713 0.304438 0.566468 0.054*
C27B 1.0216 (2) 0.37208 (13) 0.57057 (9) 0.0447 (6)
H27B 1.057063 0.394339 0.545987 0.054*
C28B 0.9262 (2) 0.39288 (11) 0.59389 (8) 0.0367 (5)
H28B 0.896085 0.428977 0.584654 0.044*
C29B 0.72508 (15) 0.51502 (8) 0.64091 (6) 0.0191 (4)
C30B 0.76320 (15) 0.56162 (8) 0.60560 (6) 0.0196 (4)
H30B 0.842852 0.571878 0.613718 0.024*
C31B 0.69178 (16) 0.61604 (8) 0.60930 (7) 0.0236 (4)
H31B 0.610917 0.605876 0.603724 0.028*
C32B 0.70432 (18) 0.64051 (9) 0.66052 (8) 0.0302 (4)
H32A 0.678202 0.612263 0.68439 0.045*
H32B 0.659083 0.675457 0.663416 0.045*
H32C 0.783729 0.649533 0.666681 0.045*
C33B 0.7277 (2) 0.66011 (10) 0.57139 (9) 0.0367 (5)
H33A 0.808021 0.66865 0.575349 0.055*
H33B 0.683721 0.695273 0.575782 0.055*
H33C 0.714298 0.644755 0.538677 0.055*
C34B 0.86114 (15) 0.53272 (8) 0.53104 (6) 0.0186 (3)
C35B 0.65410 (17) 0.52092 (10) 0.53394 (7) 0.0303 (5)
H35A 0.623641 0.554676 0.516539 0.036*
H35B 0.59922 0.509588 0.559336 0.036*
C36B 0.67089 (18) 0.47197 (10) 0.49840 (8) 0.0328 (5)
H36A 0.696161 0.437352 0.516119 0.039*
H36B 0.598761 0.463019 0.481938 0.039*
N1B 0.70562 (13) 0.43881 (7) 0.80928 (6) 0.0215 (3)
N2B 0.80707 (13) 0.48635 (7) 0.66383 (6) 0.0196 (3)
N3B 0.76223 (13) 0.53563 (7) 0.55667 (6) 0.0211 (3)
N4B 0.85861 (15) 0.50924 (7) 0.48614 (6) 0.0233 (3)
O1B 0.63071 (11) 0.33848 (5) 0.83436 (5) 0.0225 (3)
O2B 0.53035 (11) 0.47723 (6) 0.80365 (5) 0.0242 (3)
O3B 0.94222 (12) 0.44069 (6) 0.80821 (5) 0.0265 (3)
O4B 0.62397 (11) 0.50261 (6) 0.64562 (5) 0.0250 (3)
O5B 0.95121 (11) 0.54979 (6) 0.54902 (5) 0.0235 (3)
C37B 0.75820 (17) 0.48892 (9) 0.46116 (7) 0.0283 (4)
H37A 0.777311 0.455579 0.440479 0.034*
H37B 0.727904 0.519538 0.439923 0.034*
O1 0.2965 (2) 0.28377 (11) 0.50825 (8) 0.0659 (6)
C3 0.2582 (5) 0.2565 (2) 0.46612 (15) 0.1054 (17)
H3C 0.211961 0.284164 0.447472 0.127*
H3D 0.32453 0.246882 0.445821 0.127*
C1 0.3959 (4) 0.3570 (2) 0.55116 (15) 0.0855 (12)
H1D 0.330685 0.360061 0.572946 0.128*
H1E 0.427244 0.395217 0.545327 0.128*
H1F 0.453339 0.332642 0.56624 0.128*
C2 0.3599 (7) 0.3314 (3) 0.50416 (19) 0.153 (3)
H2D 0.316629 0.360475 0.485716 0.183*
H2E 0.428081 0.322118 0.484914 0.183*
C4 0.1952 (6) 0.2070 (3) 0.4726 (2) 0.136 (2)
H4C 0.242867 0.173474 0.466608 0.204*
H4D 0.131819 0.206903 0.449672 0.204*
H4E 0.166361 0.205718 0.506016 0.204*
H1A 0.254 (2) 0.6027 (10) 0.6622 (8) 0.021 (5)*
H3AA 0.494 (2) 0.5477 (12) 0.6724 (10) 0.031 (7)*
H2A 0.364 (2) 0.5068 (10) 0.8199 (8) 0.023 (6)*
H4AA 0.407 (3) 0.4713 (12) 1.0130 (10) 0.040 (7)*
H1B 0.746 (2) 0.4079 (10) 0.8184 (8) 0.023 (5)*
H2B 0.874 (2) 0.4992 (11) 0.6603 (9) 0.031 (6)*
H4BA 0.916 (2) 0.5157 (9) 0.4702 (8) 0.014 (5)*
H3BA 0.992 (3) 0.4608 (13) 0.8175 (12) 0.048 (9)*

  1. aOccupancy: 0.695 (7), bOccupancy: 0.305 (7).

1 Source of materials

All reagents are commercially available without the need of further purifications. Approximately 0.010 g of Lopinavir (0.0159 mmol) was added into an 8 mL glass polytop vial and dissolved in 5 mL diethyl ether solvent. The vial was closed with a hole on the top of the vial, the solution was left to allow slow evaporation at temperatures between 10 to 15 °C for 24 h. Colourless needles were formed and were observed the following day.

2 Experimental details

The collection method involved ω-scans of 0.5° width. The data was reduced using SAINT–Plus version 6.02.6 software. SADABS was then used to process the empirical absorption corrections ( 1 ). The crystal structure was solved using SHELXT ( 2 ). Hydrogen atoms were geometrically positioned and Uiso(H) = 1.2Ueq(C). All diagrams were prepared for publication using Ortep ( 4 ), WinGX ( 4 ), MERCURY ( 5 ) PLATON ( 6 ).

3 Comment

Lopinavir is a protease targeting antiretroviral drug marketed as KALETRA0̆00174 (Lopinavir/ritonavir) for the treatment of HIV infections ( 7 ). Lopinavir is both potent and selective in its mechanism of action, this is due to its ability to inhibit the maturation of the HIV-1 viron within a host cell. Subsequently, this renders the HIV-1 protease itself ineffective and therefore prevents cells that were initially not infected from being infected ( 8 ). In this paper Lopinavir was crystallised as a solvated host-guest complex with diethyl ether.

The asymmetric unit of the molecule is shown in the figure, this unit exists as two molecules of N-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (Lopinavir) and one molecule of diethyl ether. All the bond angles and lengths were as expected ( 9 ). The secondary amine moiety is attached by an N2a–H2a⃛O2b to the carbonyl group with a hydrogen bond, at a bond length of 2.946 Å. The hydroxyl group is hydrogen bonded by O3a–H3aa⃛O4b to the carbonyl group, at a bond length of 2.792 Å. The hydrogen bond lengths presented in this compound are between the typical lengths reported by ( 10 ). Hydrogen bond lengths that fall between 2.5 to 3.3 Å are considered to be moderately strong hydrogen bonds ( 10 ). The moderate hydrogen bonds are observed between the Lopinavir molecules to form a host molecule that has encaspulated the diethyl ether solvent (the guest). This guest molecule is held in the centre of four host molecules (Lopinavir) by weak intermolecular forces. Due to the guest molecule (diethyl ether) being held losely in the centre of the host molecule, it is able to vibrate within that space, resulting in large elipsoids that are present on the diethyl ether. It can also be observed that the C36 carbon is disordered, C36a has an occupancy of 30.5 % and C36b has an occupancy of 69.5 %.

Corresponding author: Mark G. Smith, Department of Chemistry, University of South Africa, Unisa Science Campus, 28 Pioneer Avenue, Florida, Roodepoort, Gauteng, South Africa, E-mail:

Funding source: National Research Foundation (NRF) Doctoral General Scholarship

Award Identifier / Grant number: PMDS22071841801

Funding source: The University of the Witwatersrand

Funding source: University of South Africa

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was supported by the National Research Foundation (NRF) Doctoral General Scholarship Grant number PMDS22071841801, the University of the Witwatersrand and the University of South Africa.

  3. Competing interests: The authors declare no conflicts of interest regarding this article.

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Received: 2023-11-22
Accepted: 2023-12-31
Published Online: 2024-01-19
Published in Print: 2024-04-25

© 2023 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Solvothermal synthesis and crystal structure of aqua-tris(p-acetamidobenzoate-κ2O,O′)-(2,2′-bipyridine-κ2N,N′)terbium(III) - water - methanol (1/1/1)
  4. Crystal structure of hexaaquazinc(II) catena-poly[bis(1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O,O′)-bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O:O′)trizinc(II)] hexahydrate C26H36N4O20Zn2
  5. The crystal structure of valinyl-N-ium-4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl trifluoroacetate
  6. Crystal structure of bis(3,5-diisopropyl-1H-pyrazol-4-ammonium) tetrafluoroterephthalate, 2[C9H18N3][C8F4O4]
  7. Crystal structure of aqua-octakis(μ3-salicylato)-(1,10-phenanthroline)-(acetonitrile)-dicobalt(II)-trititanium(IV), C70H45N3O25Co2Ti3
  8. Crystal structure of catena-poly[aqua-(μ2-4,4′-diimidazole diphenyl ether-κ2N:N′)-(sulfato-κ1O)-cobalt(II)] – dimethylformamide (2/1), C39H37CoN9O8S
  9. Crystal structure of (5R,8R,9R,10R,12R, 13R,14R,17S)-2-(E-3-fluorobenzylidene)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl) hexadecahydro-3H-cyclopenta[a]phenanthren-3-one, C37H53FO3
  10. Crystal structure of (Z)-4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenyl diphenylphosphinate, C30H25O7P
  11. Crystal structure of 3-((5-methylpyridin-2-yl)amino)-1-phenylpropan-1-one, C15H16N2O
  12. The crystal structure of (R)-9-(5-methoxy-2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-thioxanthene, C28H22OS
  13. Crystal structure of diaqua-bis[1-(1-(hydroxymethyl)-1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylato-κ2N,O)] manganese(II), C16H20MnN10O8
  14. The crystal structure of t-butyl 7-[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate, C26H36FN3O6S
  15. The crystal structure of samarium sulfate pentahydrate, Sm2(SO4)3(H2O)5
  16. The crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ 4 N,O,O,O)-zinc(II)] monohydrate, C12H15NO9Zn
  17. The crystal structure of 2,3-difluoro-11H-benzo-[4,5]imidazo[2,1-a]isoindol-11-one, C14H6F2N2O
  18. The crystal structure of 2,3-di(9H-carbazol-9-yl)-9H-fluoren-9-one, C37H22N2O
  19. The crystal structure of 5-(2-chloro-3-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)-10,11-dihydro-5H-dibenzo[b,f]azepine, C40H39ClN2
  20. Crystal structure of 2-bromo-1-hydroxy-3-(3-methylbut-2-enyloxy)-9H-xanthen-9-one, C18H15BrO4
  21. Crystal structure of bis(μ2-benzenesulfonato-κ2O:O′)-bis(μ2-6,6′-((ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))-bis(2-methoxyphenolato-κ6O,O′:O′,N,N′,O′′:O′′,O′′′))disodium(I)dicopper(II)
  22. The crystal structure of (E)-1,2-bis(benzo[e][1,2]azaborinin-2(1H)-yl)ethene, C18H16B2N2
  23. Crystal structure of 3-oxo-urs-12-en-28-benzyl ester, C37H52O3
  24. The crystal structure of ethyl (E)-1-chloro-3-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-oxo-2-phenylcyclooct-2-ene-1-carboxylate, C27H25Cl2NO4
  25. The crystal structure of 4,4′-((5-bromo-2-iodo-1,3-phenylene)bis(oxy))bis(tert-butylbenzene) ─ ethanol (2/1), C26H28BrIO2
  26. Crystal structure of (E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C18H19NO3
  27. The crystal structure of N1,N3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)\ propanediamide hydrate, C25H26N6O4, 2(H2O)
  28. The crystal structure of 2,5-bis[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]cyclohexa-2,5-diene-1,4-dione, C28H26N6O4
  29. Crystal structure of 3,4-bis[2-(hydroxymethyl)-pyrrolidin-1-yl] cyclobut-3-ene-1,2-dione hydrate, C14H22N2O5
  30. The crystal structure of 2-(3,4–dichlorobenzyl)-1H-benzimidazole, C14H10Cl2N2
  31. The crystal structure of 2-(2-((4,6-dimethoxypyrimidin-2-yl)oxy)phenyl)-4-(piperidin-1-yl)-5H-chromeno[2,3-d]pyrimidine, C28H27N5O4
  32. The crystal structure of 6-(benzofuran-2-yl)-2-oxo-4,5-diphenyl-3,4-dihydro-2H-pyran-3-carbonitrile, C26H17NO3
  33. Crystal structure of N-(4-bromobenzyl)-3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C18H15BrF2N4O
  34. The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)
  35. The crystal structure of (Z)-4-amino-N′-(1-(4-hydroxyphenyl)propylidene)benzohydrazide, C16H17N3O2
  36. The crystal structure of diethyl 1,4-dihydro-2,6-dimethyl-4-(3-cyanophenyl)-3,5-pyridinedicarboxylate, C20H22N2O4
  37. Crystal structure of 3-(5-((4-(difluoromethoxy)phenyl) sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl) oxetane-3-carboxamide, C17H19F2N3O5S
  38. Crystal structure of 2-((2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-(2-(4-methylpiperazin-1-yl)ethyl)benzamide hydrate, C25H37Cl2N5O6
  39. Crystal structure of 3-(benzo[d]thiazol-2-yl)-5-bromo-2-hydroxybenzaldehyde, C14H8BrNO2S
  40. Crystal structure of 3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C11H10F2N4O
  41. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-isopropyl-1H-imidazol-3-ium hexafluoridophosphate(V), C20H34F12N4P2
  42. Crystal structure of ethyl 5,6-dichloro-2-methyl-2,3-dihydro-1 H-benzo[d]imidazole-2-carboxylate, C11H12Cl2N2O2
  43. The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru
  44. Crystal structure of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3-yl 2,3-dihydroxybenzoate hydrate, C23H26O12·H2O
  45. The crystal structure of (E)-4-amino-N′-(1-(4-fluorophenyl)propylidene)benzohydrazide, C16H16FN3O
  46. The crystal structure of 2′-(9H-carbazol-9-yl)-[1,1′-binaphthalen]-2-amine, C32H22N2
  47. Crystal structure of poly[μ3-diiodido-[μ2-di(1H-pyrazol-1-yl)methane-κ2N,N′)]dicopper(I)], C7H8Cu2I2N4
  48. Crystal structure of 3-amino-N′-hydroxy-1H-pyrazole-4-carboximidamide, C4H7N5O
  49. The crystal structure of 1,3-diacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, C8H10O4N4
  50. Crystal structure of catena-poly[aqua-(μ2-1,4-diazabicyclo[2.2.2]octane-k2N: N′)-bis(sorbato-κ1O)-copper(II), C18H28CuN2O5
  51. Crystal structure of catena-poly[triaqua-(μ2 -1-(4-carboxylatophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ3O,O′:O′′)manganese(II)], C12H12N2O8Mn
  52. The crystal structure of [hexaaquamagnesium(II)] 4-[(pyridine-4-carbonyl)-amino]-phthalate trihydrate, C14H26N2O14Mg
  53. Crystal structure of 1-(p-tolylphenyl)-4-(2-furoyl)-3-methyl-1H-pyrazol-5-ol, C16H14N2O3
  54. The crystal structure of bis(1,4,7,10,13-pentaoxacyclopentadecane)-potassium(I) dichloridocopper(I), C20H40Cl2CuKO10
  55. The crystal structure of tris(tetra-n-butylammonium) hexanitrato-κ2O,O′-lanthanium(III) C48H108N9O18La
https://doi.org/10.1515/ncrs-2023-0515
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Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Solvothermal synthesis and crystal structure of aqua-tris(p-acetamidobenzoate-κ2O,O′)-(2,2′-bipyridine-κ2N,N′)terbium(III) - water - methanol (1/1/1)
  4. Crystal structure of hexaaquazinc(II) catena-poly[bis(1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O,O′)-bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O:O′)trizinc(II)] hexahydrate C26H36N4O20Zn2
  5. The crystal structure of valinyl-N-ium-4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl trifluoroacetate
  6. Crystal structure of bis(3,5-diisopropyl-1H-pyrazol-4-ammonium) tetrafluoroterephthalate, 2[C9H18N3][C8F4O4]
  7. Crystal structure of aqua-octakis(μ3-salicylato)-(1,10-phenanthroline)-(acetonitrile)-dicobalt(II)-trititanium(IV), C70H45N3O25Co2Ti3
  8. Crystal structure of catena-poly[aqua-(μ2-4,4′-diimidazole diphenyl ether-κ2N:N′)-(sulfato-κ1O)-cobalt(II)] – dimethylformamide (2/1), C39H37CoN9O8S
  9. Crystal structure of (5R,8R,9R,10R,12R, 13R,14R,17S)-2-(E-3-fluorobenzylidene)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl) hexadecahydro-3H-cyclopenta[a]phenanthren-3-one, C37H53FO3
  10. Crystal structure of (Z)-4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenyl diphenylphosphinate, C30H25O7P
  11. Crystal structure of 3-((5-methylpyridin-2-yl)amino)-1-phenylpropan-1-one, C15H16N2O
  12. The crystal structure of (R)-9-(5-methoxy-2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-thioxanthene, C28H22OS
  13. Crystal structure of diaqua-bis[1-(1-(hydroxymethyl)-1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylato-κ2N,O)] manganese(II), C16H20MnN10O8
  14. The crystal structure of t-butyl 7-[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate, C26H36FN3O6S
  15. The crystal structure of samarium sulfate pentahydrate, Sm2(SO4)3(H2O)5
  16. The crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ 4 N,O,O,O)-zinc(II)] monohydrate, C12H15NO9Zn
  17. The crystal structure of 2,3-difluoro-11H-benzo-[4,5]imidazo[2,1-a]isoindol-11-one, C14H6F2N2O
  18. The crystal structure of 2,3-di(9H-carbazol-9-yl)-9H-fluoren-9-one, C37H22N2O
  19. The crystal structure of 5-(2-chloro-3-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)-10,11-dihydro-5H-dibenzo[b,f]azepine, C40H39ClN2
  20. Crystal structure of 2-bromo-1-hydroxy-3-(3-methylbut-2-enyloxy)-9H-xanthen-9-one, C18H15BrO4
  21. Crystal structure of bis(μ2-benzenesulfonato-κ2O:O′)-bis(μ2-6,6′-((ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))-bis(2-methoxyphenolato-κ6O,O′:O′,N,N′,O′′:O′′,O′′′))disodium(I)dicopper(II)
  22. The crystal structure of (E)-1,2-bis(benzo[e][1,2]azaborinin-2(1H)-yl)ethene, C18H16B2N2
  23. Crystal structure of 3-oxo-urs-12-en-28-benzyl ester, C37H52O3
  24. The crystal structure of ethyl (E)-1-chloro-3-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-oxo-2-phenylcyclooct-2-ene-1-carboxylate, C27H25Cl2NO4
  25. The crystal structure of 4,4′-((5-bromo-2-iodo-1,3-phenylene)bis(oxy))bis(tert-butylbenzene) ─ ethanol (2/1), C26H28BrIO2
  26. Crystal structure of (E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C18H19NO3
  27. The crystal structure of N1,N3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)\ propanediamide hydrate, C25H26N6O4, 2(H2O)
  28. The crystal structure of 2,5-bis[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]cyclohexa-2,5-diene-1,4-dione, C28H26N6O4
  29. Crystal structure of 3,4-bis[2-(hydroxymethyl)-pyrrolidin-1-yl] cyclobut-3-ene-1,2-dione hydrate, C14H22N2O5
  30. The crystal structure of 2-(3,4–dichlorobenzyl)-1H-benzimidazole, C14H10Cl2N2
  31. The crystal structure of 2-(2-((4,6-dimethoxypyrimidin-2-yl)oxy)phenyl)-4-(piperidin-1-yl)-5H-chromeno[2,3-d]pyrimidine, C28H27N5O4
  32. The crystal structure of 6-(benzofuran-2-yl)-2-oxo-4,5-diphenyl-3,4-dihydro-2H-pyran-3-carbonitrile, C26H17NO3
  33. Crystal structure of N-(4-bromobenzyl)-3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C18H15BrF2N4O
  34. The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)
  35. The crystal structure of (Z)-4-amino-N′-(1-(4-hydroxyphenyl)propylidene)benzohydrazide, C16H17N3O2
  36. The crystal structure of diethyl 1,4-dihydro-2,6-dimethyl-4-(3-cyanophenyl)-3,5-pyridinedicarboxylate, C20H22N2O4
  37. Crystal structure of 3-(5-((4-(difluoromethoxy)phenyl) sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl) oxetane-3-carboxamide, C17H19F2N3O5S
  38. Crystal structure of 2-((2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-(2-(4-methylpiperazin-1-yl)ethyl)benzamide hydrate, C25H37Cl2N5O6
  39. Crystal structure of 3-(benzo[d]thiazol-2-yl)-5-bromo-2-hydroxybenzaldehyde, C14H8BrNO2S
  40. Crystal structure of 3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C11H10F2N4O
  41. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-isopropyl-1H-imidazol-3-ium hexafluoridophosphate(V), C20H34F12N4P2
  42. Crystal structure of ethyl 5,6-dichloro-2-methyl-2,3-dihydro-1 H-benzo[d]imidazole-2-carboxylate, C11H12Cl2N2O2
  43. The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru
  44. Crystal structure of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3-yl 2,3-dihydroxybenzoate hydrate, C23H26O12·H2O
  45. The crystal structure of (E)-4-amino-N′-(1-(4-fluorophenyl)propylidene)benzohydrazide, C16H16FN3O
  46. The crystal structure of 2′-(9H-carbazol-9-yl)-[1,1′-binaphthalen]-2-amine, C32H22N2
  47. Crystal structure of poly[μ3-diiodido-[μ2-di(1H-pyrazol-1-yl)methane-κ2N,N′)]dicopper(I)], C7H8Cu2I2N4
  48. Crystal structure of 3-amino-N′-hydroxy-1H-pyrazole-4-carboximidamide, C4H7N5O
  49. The crystal structure of 1,3-diacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, C8H10O4N4
  50. Crystal structure of catena-poly[aqua-(μ2-1,4-diazabicyclo[2.2.2]octane-k2N: N′)-bis(sorbato-κ1O)-copper(II), C18H28CuN2O5
  51. Crystal structure of catena-poly[triaqua-(μ2 -1-(4-carboxylatophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ3O,O′:O′′)manganese(II)], C12H12N2O8Mn
  52. The crystal structure of [hexaaquamagnesium(II)] 4-[(pyridine-4-carbonyl)-amino]-phthalate trihydrate, C14H26N2O14Mg
  53. Crystal structure of 1-(p-tolylphenyl)-4-(2-furoyl)-3-methyl-1H-pyrazol-5-ol, C16H14N2O3
  54. The crystal structure of bis(1,4,7,10,13-pentaoxacyclopentadecane)-potassium(I) dichloridocopper(I), C20H40Cl2CuKO10
  55. The crystal structure of tris(tetra-n-butylammonium) hexanitrato-κ2O,O′-lanthanium(III) C48H108N9O18La
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