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Information card for entry 4513336
Preview
| Coordinates | 4513336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-(3-bromo-2-methylphenyl)anthranilic acid |
|---|---|
| Chemical name | N-(3-bromo-2-methylphenyl)anthranilic acid |
| Formula | C14 H12 Br N O2 |
| Calculated formula | C14 H12 Br N O2 |
| SMILES | Brc1cccc(Nc2c(C(=O)O)cccc2)c1C |
| Title of publication | Structure–Polymorphism Study of Fenamates: Toward Developing an Understanding of the Polymorphophore |
| Authors of publication | López-Mejías, Vilmalí; Matzger, Adam J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3955 |
| a | 4.8741 ± 0.0002 Å |
| b | 31.8905 ± 0.001 Å |
| c | 8.1176 ± 0.0006 Å |
| α | 90° |
| β | 104.153 ± 0.007° |
| γ | 90° |
| Cell volume | 1223.48 ± 0.12 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0968 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.2215 |
| Weighted residual factors for all reflections included in the refinement | 0.2419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513336.cif |
| 154564 | 2015-09-05 | cif/ Updating files of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 Original log message: Adding full bibliography for 4513336--4513344.cif. |
4513336.cif |
| 139760 | 2015-06-30 | cif/ Adding structures of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 via cif-deposit CGI script. |
4513336.cif |
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Users of the data should acknowledge the original authors of the
structural data.