Information card for entry 7223836

Structure parameters

• Chemical name: vitamin D3
• Formula: C27 H44 O
• Calculated formula: C27 H44 O
• SMILES: O[C@H]1CCC(=C)C(=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C1
• Title of publication: Selective crystallization of vitamin D3for the preparation of novel conformational polymorphs with distinctive chemical stability
• Authors of publication: Wang, Jian-Rong; Zhu, Bingqing; Yu, Qihui; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1101
• a: 28.2798 ± 0.0011 Å
• b: 28.2798 ± 0.0011 Å
• c: 5.9321 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4108.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No