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Information card for entry 7217036
Preview
| Coordinates | 7217036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | SulfacetamideTheophyllinecocrystal |
|---|---|
| Chemical name | N-4-aminophenylsulfonylacetamide1,3-dimethyl-7H-purine-2,6-dione |
| Formula | C15 H18 N6 O5 S |
| Calculated formula | C15 H18 N6 O5 S |
| SMILES | S(=O)(=O)(NC(=O)C)c1ccc(N)cc1.O=C1N(C(=O)c2[nH]cnc2N1C)C |
| Title of publication | Modulating the solubility of sulfacetamide by means of cocrystals |
| Authors of publication | Rajesh Goud, N.; Khan, Ronaq Ali; Nangia, Ashwini |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5859 |
| a | 8.664 ± 0.0007 Å |
| b | 14.9675 ± 0.0013 Å |
| c | 15.3632 ± 0.0015 Å |
| α | 110.234 ± 0.002° |
| β | 106.365 ± 0.001° |
| γ | 97.283 ± 0.001° |
| Cell volume | 1737.1 ± 0.3 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| 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. |
7217036.cif |
| 180501 | 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 7/21/70. |
7217036.cif |
| 119362 | 2014-07-06 | cif/ Adding structures of 7217032, 7217033, 7217034, 7217035, 7217036 via cif-deposit CGI script. |
7217036.cif |
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Users of the data should acknowledge the original authors of the
structural data.