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Information card for entry 8107063
Preview
| Coordinates | 8107063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H17 Br O3 |
|---|---|
| Calculated formula | C13 H17 Br O3 |
| SMILES | Brc1ccc([C@H]2OC[C@](CO)(CC)CO2)cc1 |
| Title of publication | Crystal structure of (2-(4-bromophenyl)-5-ethyl-1,3-dioxan-5-yl)methanol, C13H17BrO3 |
| Authors of publication | Zhang, Xing-Yu; Yuan, Lin; Zhang, Min; Yuan, Xian-You |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 961 - 963 |
| a | 9.8235 ± 0.0007 Å |
| b | 10.3354 ± 0.0007 Å |
| c | 13.9981 ± 0.001 Å |
| α | 99.853 ± 0.003° |
| β | 95.106 ± 0.003° |
| γ | 108.139 ± 0.003° |
| Cell volume | 1315.22 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282507 (current) | 2023-04-07 | cif/ Adding structures of 8107063 via cif-deposit CGI script. |
8107063.cif |
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Users of the data should acknowledge the original authors of the
structural data.