Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107999
Preview
| Coordinates | 2107999.cif |
|---|---|
| Structure factors | 2107999.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(2,3-dimethylphenyl)aminobenzoic acid 3-chloropyridine solvate |
|---|---|
| Formula | C20 H19 Cl N2 O2 |
| Calculated formula | C20 H19 Cl N2 O2 |
| SMILES | Clc1cnccc1.O=C(O)c1c(Nc2cccc(c2C)C)cccc1 |
| 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 | 7.6718 ± 0.0015 Å |
| b | 7.7441 ± 0.0015 Å |
| c | 16.056 ± 0.003 Å |
| α | 80.06 ± 0.03° |
| β | 84.88 ± 0.03° |
| γ | 65.5 ± 0.03° |
| Cell volume | 854.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2107999.cif 2107999.hkl |
| 188016 | 2016-11-08 | cif/ hkl/ Adding structures of 2107996, 2107997, 2107998, 2107999, 2108000, 2108001, 2108002 via cif-deposit CGI script. |
2107999.cif 2107999.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.