Information card for entry 7110258

Structure parameters

• Common name: 1b
• Formula: C54 H92 O2
• Calculated formula: C54 H92 O2
• SMILES: O[C@@H]1C/C(=C/C=C\2[C@H]3[C@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(C)CCC2)C(=C)CC1.O[C@@H]1C[C@@H]2CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@]2(CC1)C
• Title of publication: Stabilizing vitamin D3 by conformationally selective co-crystallization
• Authors of publication: Jian-Rong Wang; Chun Zhou; Xueping Yu; Xuefeng Mei
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 855
• a: 33.2196 ± 0.001 Å
• b: 6.8885 ± 0.0003 Å
• c: 21.612 ± 0.0007 Å
• α: 90°
• β: 98.464 ± 0.002°
• γ: 90°
• Cell volume: 4891.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No