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Information card for entry 7117960
Preview
| Coordinates | 7117960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfonamide benzoic acid; nicotinamide; 6methyl 2pyridone |
|---|---|
| Chemical name | Sulfonamide benzoic acid; nicotinamide; 6methyl 2pyridone |
| Formula | C19 H20 N4 O6 S |
| Calculated formula | C19 H20 N4 O6 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O=C(N)c1cnccc1.[nH]1c(=O)cccc1C |
| 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 | 8.2357 ± 0.0008 Å |
| b | 26.102 ± 0.003 Å |
| c | 9.2781 ± 0.0009 Å |
| α | 90° |
| β | 98.283 ± 0.002° |
| γ | 90° |
| Cell volume | 1973.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.204 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7117960.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117960.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. |
7117960.cif |
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Users of the data should acknowledge the original authors of the
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