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Information card for entry 7117953
Preview
| Coordinates | 7117953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfonamide benzoic acid; 2pyridone form II |
|---|---|
| Chemical name | Sulfonamide benzoic acid; 2pyridone form II |
| Formula | C12 H12 N2 O5 S |
| Calculated formula | C12 H12 N2 O5 S |
| SMILES | S(=O)(=O)(N)c1ccc(C(=O)O)cc1.O=c1[nH]cccc1 |
| Title of publication | Multicomponent ternary cocrystals of the sulfonamide group with pyridine-amides and lactams |
| Authors of publication | Geetha Bolla; Ashwini Nangia |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15578 |
| a | 5.309 ± 0.0003 Å |
| b | 10.5807 ± 0.0008 Å |
| c | 12.1499 ± 0.001 Å |
| α | 76.377 ± 0.007° |
| β | 89.187 ± 0.006° |
| γ | 77.195 ± 0.006° |
| Cell volume | 646.28 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117953.cif |
| 169191 | 2015-10-20 | cif/ Adding structures of 7117951, 7117952, 7117953, 7117954, 7117955, 7117956, 7117957, 7117958, 7117959, 7117960, 7117961, 7117962, 7117963, 7117964, 7117965 via cif-deposit CGI script. |
7117953.cif |
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Users of the data should acknowledge the original authors of the
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