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Information card for entry 8107061
Preview
| Coordinates | 8107061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 Cl O3 |
|---|---|
| Calculated formula | C12 H15 Cl O3 |
| SMILES | Clc1c([C@@H]2OC[C@@](CO2)(CO)C)cccc1 |
| Title of publication | Crystal structure of (2-(2-chlorophenyl)-5-methyl-1,3-dioxan-5-yl)methanol, C12H15ClO3 |
| Authors of publication | Li, Zhong-Yan; 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 | 957 - 958 |
| a | 10.0231 ± 0.0014 Å |
| b | 10.7318 ± 0.0016 Å |
| c | 11.2419 ± 0.0017 Å |
| α | 90° |
| β | 106.637 ± 0.007° |
| γ | 90° |
| Cell volume | 1158.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1548 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1607 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282505 (current) | 2023-04-07 | cif/ Adding structures of 8107061 via cif-deposit CGI script. |
8107061.cif |
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Users of the data should acknowledge the original authors of the
structural data.