Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557487
Preview
| Coordinates | 1557487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 N3 O3 |
|---|---|
| Calculated formula | C22 H27 N3 O3 |
| SMILES | O=C([O-])c1ccccc1Nc1c(c(ccc1)C)C.O.N(c1cc[nH+]cc1)(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 | 7.7248 ± 0.0003 Å |
| b | 8.0592 ± 0.0003 Å |
| c | 16.2531 ± 0.0007 Å |
| α | 101.711 ± 0.004° |
| β | 98.743 ± 0.004° |
| γ | 90.16 ± 0.003° |
| Cell volume | 978.68 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1557487.cif |
| 249077 | 2020-03-05 | cif/ Adding structures of 1557481, 1557482, 1557483, 1557484, 1557485, 1557486, 1557487, 1557488 via cif-deposit CGI script. |
1557487.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.