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Information card for entry 8107147
Preview
| Coordinates | 8107147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 Br O4 |
|---|---|
| Calculated formula | C13 H15 Br O4 |
| SMILES | Brc1c(cccc1)[C@H]1OC[C@@](C(=O)O)(CC)CO1 |
| Title of publication | Crystal structure of 2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylic acid, C13H15BrO4 |
| Authors of publication | Yuan, Lin; Yuan, Xian-You; Li, Zhong-Yan; Zhang, Min |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1209 - 1210 |
| a | 15.894 ± 0.003 Å |
| b | 7.6064 ± 0.0016 Å |
| c | 21.571 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2607.9 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283620 (current) | 2023-05-09 | cif/ Adding structures of 8107147 via cif-deposit CGI script. |
8107147.cif |
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Users of the data should acknowledge the original authors of the
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