Information card for entry 7240212

Structure parameters

• Formula: C54 H90 O3
• Calculated formula: C54 H90 O3
• Title of publication: The axial chirality hidden in vitamin D and its application in cocrystal prediction
• Authors of publication: Guo, Mengfei; Zhang, Zaiyong; Chen, Zhaoqiang; Ding, Qiaoce; Lu, Liye; Zhang, Qi; Wang, Jian-Rong; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 6.7908 ± 0.0001 Å
• b: 22.7451 ± 0.0004 Å
• c: 32.026 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4946.65 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0687
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No