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Information card for entry 8107190
Preview
| Coordinates | 8107190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N O7 |
|---|---|
| Calculated formula | C12 H13 N O7 |
| SMILES | O=N(=O)c1ccc(O)c(c1)[C@@H]1OC[C@@](CO1)(C(=O)O)C |
| Title of publication | Crystal structure of 2-(2-hydroxy-5-nitrophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid, C12H13N1O7 |
| Authors of publication | Jia, Guo-Kai; Yuan, Xian-You |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 693 - 694 |
| a | 11.416 ± 0.007 Å |
| b | 13.86 ± 0.008 Å |
| c | 8.215 ± 0.005 Å |
| α | 90° |
| β | 99.607 ± 0.006° |
| γ | 90° |
| Cell volume | 1281.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283719 (current) | 2023-05-12 | cif/ Adding structures of 8107190 via cif-deposit CGI script. |
8107190.cif |
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Users of the data should acknowledge the original authors of the
structural data.