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Information card for entry 1545830
Preview
| Coordinates | 1545830.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | ACETAZOLAMIDE;2 PYRIDONE |
|---|---|
| Formula | C9 H11 N5 O4 S2 |
| Calculated formula | C9 H11 N5 O4 S2 |
| SMILES | S(=O)(=O)(N)c1sc(NC(=O)C)nn1.O=c1[nH]cccc1 |
| Title of publication | Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides |
| Authors of publication | Bolla, Geetha; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 152 - 160 |
| a | 4.9138 ± 0.0004 Å |
| b | 33.192 ± 0.003 Å |
| c | 8.3659 ± 0.0007 Å |
| α | 90° |
| β | 99.52 ± 0.001° |
| γ | 90° |
| Cell volume | 1345.7 ± 0.2 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545830.cif |
| 195746 | 2017-04-25 | cif/ Adding structures of 1545830, 1545831, 1545832, 1545833, 1545834, 1545835, 1545836, 1545837, 1545838 via cif-deposit CGI script. |
1545830.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.