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Information card for entry 2108000
Preview
Coordinates | 2108000.cif |
---|---|
Structure factors | 2108000.hkl |
Original paper (by DOI) | HTML |
Chemical name | 2-(2,3-dimethylphenyl)aminobenzoic acid 4-methylpyridine solvate |
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Formula | C21 H22 N2 O2 |
Calculated formula | C21 H22 N2 O2 |
SMILES | OC(=O)c1c(Nc2c(c(ccc2)C)C)cccc1.n1ccc(cc1)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 | 7.5271 ± 0.0015 Å |
b | 7.5702 ± 0.0015 Å |
c | 15.664 ± 0.003 Å |
α | 88.11 ± 0.03° |
β | 78.41 ± 0.03° |
γ | 89.2 ± 0.03° |
Cell volume | 873.9 ± 0.3 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 | 0.0627 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.1246 |
Weighted residual factors for all reflections included in the refinement | 0.1351 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
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. |
2108000.cif 2108000.hkl |
188016 | 2016-11-08 | cif/ hkl/ Adding structures of 2107996, 2107997, 2107998, 2107999, 2108000, 2108001, 2108002 via cif-deposit CGI script. |
2108000.cif 2108000.hkl |
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Users of the data should acknowledge the original authors of the
structural data.