Information card for entry 7118658

Structure parameters

• Common name: Co-VD form B
• Chemical name: vitamin D2 and D3
• Formula: C55 H88 O2
• Calculated formula: C55 H88 O2
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C.O[C@H]1CCC(=C)/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C1
• Title of publication: Drug-drug co-crystallization presents a new opportunity for the development of stable vitamins.
• Authors of publication: Wang, Jian-Rong; Yu, Qihui; Dai, Wenjuan; Mei, Xuefeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 17
• Pages of publication: 3572 - 3575
• a: 20.6101 ± 0.0006 Å
• b: 7.2054 ± 0.0003 Å
• c: 35.408 ± 0.001 Å
• α: 90°
• β: 105.513 ± 0.002°
• γ: 90°
• Cell volume: 5066.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.157
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No