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Information card for entry 2107998
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| Coordinates | 2107998.cif |
|---|---|
| Structure factors | 2107998.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(2,3-dimethylphenyl)aminobenzoic acid 3-methylpyridine solvate |
|---|---|
| Formula | C21 H22 N2 O2 |
| Calculated formula | C21 H22 N2 O2 |
| SMILES | O=C(O)c1c(Nc2c(c(ccc2)C)C)cccc1.n1cc(ccc1)C |
| Title of publication | Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation |
| Authors of publication | Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 836 - 845 |
| a | 7.6738 ± 0.0006 Å |
| b | 7.7598 ± 0.0006 Å |
| c | 16.2725 ± 0.0012 Å |
| α | 78.957 ± 0.001° |
| β | 83.673 ± 0.002° |
| γ | 65.094 ± 0.001° |
| Cell volume | 862.12 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188930 (current) | 2016-12-06 | cif/ Updating files of 2107996, 2107997, 2107998, 2107999, 2108000, 2108001, 2108002 Original log message: Adding full bibliography for 2107996--2108002.cif. |
2107998.cif 2107998.hkl |
| 188016 | 2016-11-08 | cif/ hkl/ Adding structures of 2107996, 2107997, 2107998, 2107999, 2108000, 2108001, 2108002 via cif-deposit CGI script. |
2107998.cif 2107998.hkl |
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Users of the data should acknowledge the original authors of the
structural data.