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Information card for entry 1557484
Preview
| Coordinates | 1557484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 Cl N O2 |
|---|---|
| Calculated formula | C14 H12 Cl N O2 |
| SMILES | Clc1c(c(Nc2c(C(=O)O)cccc2)ccc1)C |
| Title of publication | Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid |
| Authors of publication | Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla |
| Journal of publication | IUCrJ |
| Year of publication | 2020 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 173 - 183 |
| a | 6.7049 ± 0.0003 Å |
| b | 7.2778 ± 0.0003 Å |
| c | 14.163 ± 0.0006 Å |
| α | 77.167 ± 0.004° |
| β | 79.908 ± 0.003° |
| γ | 65.487 ± 0.004° |
| Cell volume | 610.42 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0842 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.2157 |
| Weighted residual factors for all reflections included in the refinement | 0.2204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557484.cif |
| 249077 | 2020-03-05 | cif/ Adding structures of 1557481, 1557482, 1557483, 1557484, 1557485, 1557486, 1557487, 1557488 via cif-deposit CGI script. |
1557484.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.