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Information card for entry 1557485
Preview
| Coordinates | 1557485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H19 Cl N2 O3 |
|---|---|
| Calculated formula | C17 H19 Cl N2 O3 |
| SMILES | Clc1c(c(Nc2c(cccc2)C(=O)O)ccc1)C.O=CN(C)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 | 10.4803 ± 0.0006 Å |
| b | 11.8423 ± 0.0009 Å |
| c | 13.3309 ± 0.0008 Å |
| α | 94.335 ± 0.005° |
| β | 95.883 ± 0.005° |
| γ | 102.871 ± 0.006° |
| Cell volume | 1596.16 ± 0.19 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 | 0.0786 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
1557485.cif |
| 249077 | 2020-03-05 | cif/ Adding structures of 1557481, 1557482, 1557483, 1557484, 1557485, 1557486, 1557487, 1557488 via cif-deposit CGI script. |
1557485.cif |
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Users of the data should acknowledge the original authors of the
structural data.