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Information card for entry 7246330
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| Coordinates | 7246330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Arbutin DMA solvent compound; solvate S4 |
|---|---|
| Chemical name | Arbutin DMA solvate |
| Formula | C14 H20.5 N0.5 O7.5 |
| Calculated formula | C14 H20.5 N0.5 O7.5 |
| SMILES | Oc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1.O=C(N(C)C)C |
| Title of publication | Mechanistic study of the formation of arbutin polymorphs and solvates |
| Authors of publication | Taiwaikuli, Mukaidaisi; Wang, Ting; Chen, Kui; Feng, Yaoguang; Xing, Jiangna; Huang, Xin; Wang, Na; Zhou, Lina; Hao, Hongxun |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 14 |
| Pages of publication | 2075 - 2084 |
| a | 6.3532 ± 0.0004 Å |
| b | 21.0244 ± 0.0012 Å |
| c | 22.6649 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3027.4 ± 0.4 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 4 |
| 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 | 0.1042 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296876 (current) | 2024-12-16 | cif/7: Fixing Z values and formulae |
7246330.cif |
| 283210 | 2023-05-05 | cif/ Updating files of 7246329, 7246330, 7246331, 7246332 Original log message: Adding full bibliography for 7246329--7246332.cif. |
7246330.cif |
| 281119 | 2023-02-24 | cif/ Adding structures of 7246329, 7246330, 7246331, 7246332 via cif-deposit CGI script. |
7246330.cif |
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Users of the data should acknowledge the original authors of the
structural data.