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Information card for entry 7214855
Preview
| Coordinates | 7214855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N4 O8 S |
|---|---|
| Calculated formula | C22 H18 N4 O8 S |
| SMILES | O=N(=O)c1cccc(C(=O)O)c1.c1nc(NC(=O)C2=C(O)c3c(S(=O)(=O)N2C)cccc3)ccc1 |
| Title of publication | Tautomerisation and polymorphism in molecular complexes of piroxicam with mono-substituted benzoic acids |
| Authors of publication | Wales, Craig; Thomas, Lynne H.; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 21 |
| Pages of publication | 7264 |
| a | 8.2304 ± 0.0004 Å |
| b | 10.8476 ± 0.0006 Å |
| c | 13.7358 ± 0.0007 Å |
| α | 68.2669 ± 0.0028° |
| β | 75.0863 ± 0.0028° |
| γ | 69.1073 ± 0.0027° |
| Cell volume | 1053.11 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.875 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214855.cif |
| 180479 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48. |
7214855.cif |
| 110983 | 2014-04-20 | cif/ Adding structures of 7214850, 7214851, 7214852, 7214853, 7214854, 7214855, 7214856, 7214857, 7214858, 7214859, 7214860, 7214861, 7214862, 7214863, 7214864, 7214865, 7214866, 7214867, 7214868 via cif-deposit CGI script. |
7214855.cif |
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Users of the data should acknowledge the original authors of the
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