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Information card for entry 7117961
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| Coordinates | 7117961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfonamide benzoic acid; nicotinamide; 3methoxy 2pyridone |
|---|---|
| Chemical name | Sulfonamide benzoic acid; nicotinamide; 3methoxy 2pyridone |
| Formula | C32 H34 N6 O13 S2 |
| Calculated formula | C32 H34 N6 O13 S2 |
| SMILES | S(=O)(=O)(N)c1ccc(cc1)C(=O)O.O(c1c(=O)[nH]ccc1)C.S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O(c1c(=O)[nH]ccc1)C.O=C(c1cnccc1)N |
| 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 | 13.2514 ± 0.0003 Å |
| b | 7.0517 ± 0.00019 Å |
| c | 38.1412 ± 0.0009 Å |
| α | 90° |
| β | 91.962 ± 0.002° |
| γ | 90° |
| Cell volume | 3562.01 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
7117961.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. |
7117961.cif |
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