Information card for entry 2022250

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: 9.9167 ± 0.0005 Å
• b: 6.9587 ± 0.0005 Å
• c: 23.2803 ± 0.0015 Å
• α: 90°
• β: 96.988 ± 0.006°
• γ: 90°
• Cell volume: 1594.58 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes