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Information card for entry 4513344
Preview
| Coordinates | 4513344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 Br N O2 |
|---|---|
| Calculated formula | C13 H10 Br N O2 |
| SMILES | Brc1cc(Nc2c(C(=O)O)cccc2)ccc1 |
| 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 | 3.8698 ± 0.0001 Å |
| b | 11.1898 ± 0.0005 Å |
| c | 13.2866 ± 0.0009 Å |
| α | 90.577 ± 0.006° |
| β | 91.09 ± 0.006° |
| γ | 98.171 ± 0.007° |
| Cell volume | 569.35 ± 0.05 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 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 | 0.1432 |
| Residual factor for significantly intense reflections | 0.1177 |
| Weighted residual factors for significantly intense reflections | 0.2744 |
| Weighted residual factors for all reflections included in the refinement | 0.3094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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. |
4513344.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. |
4513344.cif |
| 139760 | 2015-06-30 | cif/ Adding structures of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 via cif-deposit CGI script. |
4513344.cif |
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Users of the data should acknowledge the original authors of the
structural data.