Information card for entry 7240213

Structure parameters

• Formula: C54 H92 O3
• Calculated formula: C54 H92 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: 6.9042 ± 0.0008 Å
• b: 22.803 ± 0.003 Å
• c: 31.694 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4989.8 ± 1.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1245
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No