Information card for entry 2022251

Structure parameters

• Common name: Combretastatin A-4
• Chemical name: 2-Methoxy-5-[(<i>E</i>)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• Formula: C18 H20 O5
• Calculated formula: C18 H20 O5
• SMILES: c1(cc(OC)c(OC)c(OC)c1)/C=C\c1cc(O)c(OC)cc1
• Title of publication: Two new polymorphic forms of combretastatin A-4, an antitumour agent
• Authors of publication: Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Buśko, Daria; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 958 - 964
• a: 25.9293 ± 0.0007 Å
• b: 8.8657 ± 0.0003 Å
• c: 14.3503 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3298.87 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes