Information card for entry 1553249

Structure parameters

• Formula: C21 H24 O5
• Calculated formula: C21 H24 O5
• SMILES: O[C@H]1/C(c2ccc(OC)cc2CC1)=C/c1cc(OC)c(OC)c(OC)c1
• Title of publication: Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity.
• Authors of publication: Jiang, Junhang; Zheng, Canhui; Zhu, Kongkai; Liu, Jia; Sun, Nannan; Wang, Chongqing; Jiang, Hualiang; Zhu, Ju; Luo, Cheng; Zhou, Youjun
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 2538 - 2546
• a: 4.9653 ± 0.0001 Å
• b: 10.6228 ± 0.0002 Å
• c: 34.2129 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.57 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No