Home 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
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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

  • Bin Liu ORCID logo EMAIL logo , Xiaona Xu , Hongjuan Tong ORCID logo , Yanjiao Wang and Zhoujing Zhu
Published/Copyright: February 6, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 239 Issue 2

Abstract

C17H19F2N3O5S, monoclinic, P21/c (no. 14), a = 14.157(7) Å, b = 11.133(6) Å, c = 11.400(6) Å, β = 91.965(13)°, V = 1795.6(16) Å3, Z = 4, R gt (F) = 0.0611 wR ref (F2) = 0.1809, T = 205 K.

CCDC no.: 2294646

The molecular structure is shown in the figure. 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 plate
Size: 0.19 × 0.12 × 0.06 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 0.24 mm−1
Diffractometer, scan mode:

θmax, completeness:		 Bruker APEX-II, φ and ω

25.0°, >99 %
N(hkl)measured, N(hkl)unique, Rint: 12776, 3160, 0.116
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 1955
N(param)refined: 281
Programs: Bruker [1], SHELX [2, 3], Olex2 [4]
Table 2:

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

Atom x y z Uiso*/Ueq
C1 0.0607 (4) 0.2849 (4) −0.0327 (4) 0.0517 (13)
H1Aa 0.006979 0.338876 −0.017260 0.062*
H1Bb 0.002683 0.324868 −0.006383 0.062*
C2 0.1505 (3) 0.4243 (4) 0.0849 (4) 0.0430 (11)
C3 0.0816 (3) 0.4527 (4) 0.1623 (4) 0.0415 (11)
H3 0.025055 0.408597 0.163030 0.050*
C4 0.1808 (3) 0.6121 (3) 0.2389 (3) 0.0291 (9)
C5 0.0972 (3) 0.5485 (4) 0.2397 (3) 0.0357 (10)
H5 0.050544 0.569618 0.292691 0.043*
C6 0.2502 (3) 0.5815 (4) 0.1613 (4) 0.0439 (11)
H6 0.307511 0.624220 0.161527 0.053*
C7 0.2345 (3) 0.4868 (4) 0.0828 (4) 0.0477 (12)
H7 0.280666 0.465909 0.029059 0.057*
C8 0.3454 (3) 0.6221 (3) 0.4605 (3) 0.0319 (10)
H8A 0.361144 0.590642 0.383312 0.038*
H8B 0.391641 0.683534 0.484840 0.038*
C9 0.3393 (3) 0.5240 (3) 0.5498 (3) 0.0278 (9)
C10 0.2547 (3) 0.5125 (3) 0.5911 (3) 0.0268 (9)
C11 0.1839 (3) 0.5967 (3) 0.5365 (3) 0.0314 (9)
H11A 0.153778 0.646423 0.595587 0.038*
H11B 0.135175 0.553847 0.489914 0.038*
C12 0.2514 (3) 0.4171 (3) 0.6843 (3) 0.0316 (9)
H12A 0.241398 0.451753 0.761892 0.038*
H12B 0.202071 0.357516 0.666211 0.038*
C13 0.4096 (3) 0.4382 (3) 0.6034 (3) 0.0280 (9)
H13A 0.439758 0.389571 0.543580 0.034*
H13B 0.458250 0.479953 0.651061 0.034*
C14 0.3917 (3) 0.3081 (3) 0.7776 (3) 0.0252 (9)
C15 0.4571 (3) 0.2030 (3) 0.7442 (3) 0.0369 (10)
H15A 0.458671 0.189241 0.659379 0.044*
H15B 0.521402 0.210431 0.778191 0.044*
C16 0.3322 (3) 0.2064 (3) 0.8340 (4) 0.0378 (10)
H16A 0.325736 0.216096 0.918840 0.045*
H16B 0.270181 0.194623 0.794836 0.045*
C17 0.4380 (3) 0.3896 (3) 0.8720 (3) 0.0285 (9)
F4a 0.0589 (12) 0.2498 (13) −0.1406 (13) 0.090 (4)
F4Ab 0.0862 (17) 0.312 (5) −0.148 (2) 0.115 (11)
F5a 0.0563 (6) 0.1802 (10) 0.0333 (16) 0.075 (4)
F5Ab 0.0558 (14) 0.1727 (18) −0.041 (5) 0.116 (10)
N1 0.2463 (2) 0.6694 (3) 0.4609 (3) 0.0288 (8)
N2 0.3471 (2) 0.3646 (3) 0.6769 (3) 0.0282 (8)
N3 0.4092 (2) 0.5027 (3) 0.8776 (3) 0.0319 (8)
H3A 0.432490 0.550017 0.932025 0.038*
H3B 0.366974 0.529574 0.826949 0.038*
O1a 0.1435 (10) 0.3387 (13) −0.0075 (13) 0.055 (3)
O1Ab 0.1428 (17) 0.313 (2) 0.032 (2) 0.048 (5)
O2 0.1141 (2) 0.7815 (2) 0.3684 (3) 0.0463 (8)
O3 0.2772 (2) 0.8021 (2) 0.2955 (2) 0.0439 (8)
O4 0.4001 (2) 0.1164 (2) 0.8043 (3) 0.0480 (8)
O5 0.4978 (2) 0.3475 (2) 0.9421 (2) 0.0422 (8)
S01 0.20337 (8) 0.72923 (8) 0.34131 (9) 0.0348 (3)

  1. aOccupancy: 0.65 (4), bOccupancy: 0.35 (4).

1 Source of materials

To a stirred mixture of 3-(5-((4-(difluoromethoxy)phenyl) sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl) oxetane-3-carbonitrile (397 mg, 1.0 mmol) and potassium carbonate (83 mg, 0.6 mmol) in dimethyl sulfoxide (10 mL) was added hydrogen peroxide (5 mL, 30 %) and then the reaction mixture was stirred at room temperature for 6 h. The progress of the reaction was monitored by TLC. After completion of reaction, the reaction was quenched by water (1 mL). The mixture was extracted with ethyl acetate (3 × 15 mL) and the organic layers combined and dried over anhydrous sodium sulfate and concentrated under vacuum. The title compound was separated by silica-gel column chromatography with ethyl acetate-petroleum ether (10 %) gradient solvent system. The target product was obtained as a white solid. Yield: 83.6 %.

2 Experimental details

Hydrogen atoms were positioned in their ideal locations and refined as riding atoms, with Uiso values set to 1.2 times the equivalent isotropic displacement parameter (Ueq) of the parent atoms.

3 Comment

Oxetane, referred to as oxygen-containing cyclobutane compounds, are cyclic compounds containing a single oxygen atom within their molecular structure. Oxetanes are high-energy non-aromatic heterocycles with oxygen content, exhibiting notable anti-tumor, antiviral, and antifungal properties. Furthermore, they display activity as angiogenic stimulants, respiratory stimulants, and anti-allergic agents [5]. Oxetanes are currently a subject of great interest as they represent potential pharmacophores with significant and promising biological activity. In this article, we present the precise single-crystal structure of a novel oxetane compound containing oxygen.

In the crystal structure depicted in the figure of this study, the (difluoromethoxy)phenyl group and 3,4,5,6-(tetrahydropyrrolo[3,4-c] pyrrol-2(1H)-yl)oxetane-3-carboxamide group replace two oxygen atoms on the sulfonic acid moiety. The substitution position is characterized by a bond angle of 107.82(19)° for N1–S01–C4. Notably, the four atoms within the oxetane group are nearly coplanar, exhibiting a dihedral angle of only 3.1(4)° for C14–C15–O4–C16. This arrangement aligns with the structural features observed in previous literature reports on oxetane derivatives [6–13].

Additionally, the crystal structure reveals the presence of two hydrogen bonds between the carboxamide groups in the molecule. The N3–H3A–O5 bond angle measures 173.3(3)°, while the bond length (H3A–O5) is determined to be 2.057(4) Å, indicating the prominent role of hydrogen bonding in maintaining intermolecular stability. The molecules undergo stacking in the b-axis direction, resulting in the formation of the crystal lattice structure.

Corresponding author: Bin Liu, Xianyang Key Laboratory of Molecular Imaging and Drug Synthesis, School of Pharmacy, Shaanxi Institute of International Trade & Commerce, Xianyang, Shaanxi, China, E-mail:

Funding source: Natural Science Foundation of Shannxi Province

Award Identifier / Grant number: (2021JM-561)

Funding source: Scientific research plan project of Shaanxi Provincial Department of Education

Award Identifier / Grant number: (23JK0323)

Funding source: Doctoral research fund project of Xianyang Vocational and Technical College

Award Identifier / Grant number: (2021BK01)

Funding source: Key Laboratory of Molecular Imaging and Drug Synthesis of Xianyang City

Award Identifier / Grant number: (2021QXNL-PT-0008)

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

  2. Research funding: Natural Science Foundation of Shannxi Province (2021JM-561), the Scientific research plan project of Shaanxi Provincial Department of Education (23JK0323), Doctoral research fund project of Xianyang Vocational and Technical College (2021BK01) and the Key Laboratory of Molecular Imaging and Drug Synthesis of Xianyang City (2021QXNL-PT-0008).

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

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Received: 2023-11-28
Accepted: 2024-01-19
Published Online: 2024-02-06
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.

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  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
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  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
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  17. The crystal structure of 2,3-difluoro-11H-benzo-[4,5]imidazo[2,1-a]isoindol-11-one, C14H6F2N2O
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  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)
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  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
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  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
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  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
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https://doi.org/10.1515/ncrs-2023-0523
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Articles in the same Issue

  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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