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Information card for entry 8106719
Preview
| Coordinates | 8106719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 N O3 |
|---|---|
| Calculated formula | C9 H9 N O3 |
| SMILES | c1(c(cccc1)C(=O)NC)C(=O)O |
| Title of publication | A single crystal study on 2-(methylcarbamoyl)benzoic acid, C9H9NO3 |
| Authors of publication | Wei, Pengfei; Yang, Xiao-Li; Wang, Kun-Yan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 6 |
| Pages of publication | 917 - 918 |
| a | 8.7201 ± 0.0008 Å |
| b | 8.6453 ± 0.0009 Å |
| c | 11.8083 ± 0.0009 Å |
| α | 90° |
| β | 100.83 ± 0.003° |
| γ | 90° |
| Cell volume | 874.35 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280820 (current) | 2023-02-08 | cif/ Adding structures of 8106719 via cif-deposit CGI script. |
8106719.cif |
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Users of the data should acknowledge the original authors of the
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