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Information card for entry 8106769
Preview
| Coordinates | 8106769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 O4 |
|---|---|
| Calculated formula | C12 H14 O4 |
| Title of publication | Crystal structure of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid, C12H14O4 |
| Authors of publication | Yuan, Xian-You; Jia, Guo-Kai; Zhang, Min; Yuan, Lin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 5 - 7 |
| a | 32.6674 ± 0.0008 Å |
| b | 6.0061 ± 0.0002 Å |
| c | 23.2786 ± 0.0006 Å |
| α | 90° |
| β | 103.368 ± 0.002° |
| γ | 90° |
| Cell volume | 4443.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280873 (current) | 2023-02-13 | cif/ Adding structures of 8106769 via cif-deposit CGI script. |
8106769.cif |
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Users of the data should acknowledge the original authors of the
structural data.