Home Crystal structure of (Z)-4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenyl diphenylphosphinate, C30H25O7P
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Crystal structure of (Z)-4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenyl diphenylphosphinate, C30H25O7P

  • Hua-Bin Wang ORCID logo , Lian-Hua Xu ORCID logo , Ju-Mei Shi ORCID logo and Jiang-Yong An
Published/Copyright: January 24, 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

C30H25O7P, monoclinic, P21/c (no. 14), a = 12.1091(3) Å, b = 8.0535(2) Å, c = 25.4435(6) Å, β = 92.169(2)°, V = 2479.49(10) Å3, Z = 4, Rgt(F) = 0.0438, wRref(F2) = 0.1219, T = 150 K.

CCDC no.: 2322388

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: Yellow block
Size: 0.16 × 0.14 × 0.12 mm
Wavelength:

μ:		 Cu Kα radiation (1.54184 Å)

1.41 mm−1
Diffractometer, scan mode:

θmax, completeness:		 SuperNova, ω

73.8°, >99 %
N(hkl)measured, N(hkl)unique, Rint: 9486, 4856, 0.030
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 4444
N(param)refined: 346
Programs: CrysAlisPRO [1], Olex2 [2], SHELX [3]
Table 2:

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

Atom x y z Uiso*/Ueq
P1 0.63366 (3) 0.03586 (5) 0.60793 (2) 0.01921 (13)
O1 0.70156 (10) −0.06835 (16) 0.57449 (5) 0.0256 (3)
O2 0.54951 (9) 0.16054 (15) 0.57747 (4) 0.0218 (3)
O3 0.77334 (10) 0.79398 (15) 0.45619 (4) 0.0234 (3)
O4 0.78414 (11) 0.73968 (17) 0.31908 (5) 0.0306 (3)
O5 0.90997 (11) 1.07609 (16) 0.31257 (5) 0.0286 (3)
O6 0.99292 (10) 1.33768 (15) 0.38214 (5) 0.0250 (3)
O7 0.95914 (11) 1.31630 (15) 0.48297 (5) 0.0280 (3)
C1 0.53877 (13) −0.0766 (2) 0.64672 (6) 0.0199 (3)
C2 0.44494 (14) −0.0043 (2) 0.66727 (6) 0.0232 (3)
H2 0.427731 0.108475 0.659686 0.028*
C3 0.37682 (14) −0.0963 (2) 0.69867 (7) 0.0261 (4)
H3 0.313541 −0.046297 0.712938 0.031*
C4 0.40105 (15) −0.2619 (2) 0.70929 (7) 0.0271 (4)
H4 0.354364 −0.325106 0.730839 0.032*
C5 0.49304 (15) −0.3346 (2) 0.68852 (7) 0.0282 (4)
H5 0.509066 −0.448033 0.695633 0.034*
C6 0.56221 (14) −0.2431 (2) 0.65733 (7) 0.0238 (3)
H6 0.625438 −0.293797 0.643215 0.029*
C7 0.71694 (14) 0.1664 (2) 0.65107 (6) 0.0222 (3)
C8 0.66994 (16) 0.2789 (2) 0.68507 (7) 0.0303 (4)
H8 0.591784 0.287135 0.686065 0.036*
C9 0.73592 (17) 0.3794 (3) 0.71761 (7) 0.0337 (4)
H9 0.703159 0.456244 0.740684 0.040*
C10 0.85001 (16) 0.3668 (3) 0.71616 (7) 0.0325 (4)
H10 0.895451 0.435619 0.738237 0.039*
C11 0.89785 (15) 0.2551 (3) 0.68293 (7) 0.0310 (4)
H11 0.976048 0.247315 0.682142 0.037*
C12 0.83181 (15) 0.1536 (2) 0.65047 (7) 0.0261 (4)
H12 0.864989 0.075565 0.627922 0.031*
C13 0.58997 (13) 0.2588 (2) 0.53680 (6) 0.0200 (3)
C14 0.61479 (14) 0.4245 (2) 0.54650 (6) 0.0224 (3)
H14 0.605564 0.470164 0.580477 0.027*
C15 0.65297 (14) 0.5227 (2) 0.50654 (7) 0.0223 (3)
H15 0.670463 0.635949 0.513134 0.027*
C16 0.66599 (13) 0.4557 (2) 0.45625 (6) 0.0207 (3)
C17 0.60064 (14) 0.1895 (2) 0.48750 (6) 0.0220 (3)
H17 0.582581 0.076257 0.481204 0.026*
C18 0.63824 (14) 0.2889 (2) 0.44755 (6) 0.0217 (3)
H18 0.645362 0.242965 0.413458 0.026*
C19 0.70633 (14) 0.5502 (2) 0.41180 (6) 0.0223 (3)
H19 0.698145 0.497213 0.378523 0.027*
C20 0.75283 (14) 0.6998 (2) 0.41130 (6) 0.0218 (3)
C21 0.79387 (14) 0.7896 (2) 0.36446 (6) 0.0224 (3)
C22 0.84293 (14) 0.9402 (2) 0.38666 (6) 0.0214 (3)
C23 0.82794 (13) 0.9347 (2) 0.44048 (6) 0.0208 (3)
C24 0.86276 (14) 1.0549 (2) 0.47576 (6) 0.0226 (3)
H24 0.849906 1.047031 0.512277 0.027*
C25 0.91804 (14) 1.1886 (2) 0.45435 (7) 0.0226 (3)
C26 0.93652 (13) 1.2004 (2) 0.39963 (7) 0.0223 (3)
C27 0.89739 (13) 1.0784 (2) 0.36542 (6) 0.0220 (3)
C28 0.93971 (16) 1.3168 (2) 0.53816 (7) 0.0288 (4)
H28A 0.860075 1.323111 0.543440 0.043*
H28B 0.976451 1.413004 0.554663 0.043*
H28C 0.969328 1.214584 0.554145 0.043*
C29 1.11083 (15) 1.3163 (3) 0.38630 (8) 0.0329 (4)
H29A 1.133217 1.231970 0.361058 0.049*
H29B 1.132469 1.280527 0.422035 0.049*
H29C 1.147143 1.421846 0.378635 0.049*
C30 0.91090 (17) 1.2300 (3) 0.28411 (7) 0.0351 (5)
H30A 0.882380 1.211660 0.248019 0.053*
H30B 0.986740 1.272191 0.283450 0.053*
H30C 0.864209 1.311168 0.301444 0.053*

1 Source of material

(Z)-2-(4-hydroxybenzylidene)-4,5,6-trimethoxybenzofuran-3(2H)-one (0.16 g, 0.5 mmol) and diphenylphosphine oxide(0.11 g, 0.55 mmol) were dissolved in 2 mL of chloroform, and methyltriphenylphosphonium iodide (0.02 g, 0.05 mmol) and cesium carbonate (0.33 g, 1 mmol) were added to the mixed solution for reflux reaction at 298 K for about 12 h. After the reaction was completed, the solvent was evaporated under vacuum. The residue was subjected to flash column chromatography on silicagel (petroleum ether/ethyl acetate = 2:1), and recrystallized with methyl alcohol to obtain a yellow powder of the target compound.

2 Experimental details

The hydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms.

3 Comment

Aurones, which have an exo-conjugated benzylidene group, are one of geometric isomers of flavones. Aurones possess a styryl motif and are the key members of benzo-fused oxacycles. They are widely present in fruits and yellow flowers and are found in secondary metabolites. They exhibit many biological activities, such as antioxidant, antiviral, and anticancer activities [4, 5]. They are also important intermediates in the synthesis of a variety of drugs. In the study of safety evaluation of heavy metals in Guizhou’s main wild vegetables and promoting the development of Guizhou’s wild vegetable industry, we find that aurones are also present in Guizhou’s wild vegetables. Organophosphorus compounds have extensive applications in pharmaceuticals, ligand scaffolds, and organic synthesis [6, 7]. Therefore, synthesis and modification of aurones and organophosphorus have been a hot topic in the field of medicine and pharmacy.

The basic structure of the title compound is aurone, containing a aurone and a diphenylphosphine oxide fragment. The key lengths and angles obtained from the title structure are within the normal range and are consistent with those previously reported in similar structures [8–11]. The keto group was confirmed by the distance of 1.224(2) Å (C21–O4), the C19=C20 double bond adopts a Z-configuration and the bond distance is 1.330(2)° A, which was defined by the dihedral angle of 1.3(3)° for O3–C20–C19–C16. The three methoxy groups on the benzene ring, of which one methoxy group (C-25) has the methoxy group forming a smaller angle with the ring (C24–C25–O7–C28 [–3.0(2)°]). The other methoxy group (C-27) is turned out of the plane of the ring (C22–C27–O5–C30 [149.0(16)°]). The third methoxy group (C-26) is turned out from the plane of the ring (C27–C26–O6–C29 [–95.5(19)°]). The P1–O2 = 1.6086(12) Å, phenyl–C [P1–C7, C1 = 1.8007(18) & 1.7887(17) Å] and oxide-O1 [P1–O1 = 1.4686(12) Å] bond lengths are in the normal ranges.

Corresponding author: Jiang-Yong An, Guizhou University of Traditional Chinese Medicine, Guiyang 550025, P.R. China, E-mail:

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

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

  3. Research funding: Guizhou Provincial Science and technology support program (Agricultural field) (Qian Ke He Zhi Cheng [2022] Zhong Dian 019–4). Guizhou University of Traditional Chinese Medicine Doctoral Research Start-up Fund (Guizhou University of Traditional Chinese Medicine Doctoral Research Start-up Fund [2019] No. 88). The Research innovation and exploration program of Guizhou University of Traditional Chinese Medicine (2018YFC170810203).

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Received: 2023-10-31
Accepted: 2023-12-28
Published Online: 2024-01-24
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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https://doi.org/10.1515/ncrs-2023-0474
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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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