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Information card for entry 7118658
Preview
| Coordinates | 7118658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118658.cif |
| 183084 | 2016-05-23 | cif/7 Fixing some Z values and formulae |
7118658.cif |
| 177703 | 2016-03-05 | cif/ Updating files of 7118657, 7118658 Original log message: Adding full bibliography for 7118657--7118658.cif. |
7118658.cif |
| 175191 | 2016-01-28 | cif/ Adding structures of 7118657, 7118658 via cif-deposit CGI script. |
7118658.cif |
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