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Information card for entry 7241237
Preview
| Coordinates | 7241237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 N5 O5 S2 |
|---|---|
| Calculated formula | C11 H13 N5 O5 S2 |
| SMILES | Nc1ccc(C(=O)O)cc1.s1c(S(=O)(=O)N)nnc1NC(=O)C |
| Title of publication | Identification of a previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods. |
| Authors of publication | Manin, Alex N.; Drozd, Ksenia V.; Surov, Artem O.; Churakov, Andrei V.; Volkova, Tatyana V.; Perlovich, German L. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 36 |
| Pages of publication | 20867 - 20879 |
| a | 28.8618 ± 0.0014 Å |
| b | 7.5904 ± 0.0004 Å |
| c | 14.3121 ± 0.0007 Å |
| α | 90° |
| β | 104.306 ± 0.0007° |
| γ | 90° |
| Cell volume | 3038.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241237.cif |
| 258987 | 2020-11-06 | cif/ Updating files of 7241237 Original log message: Adding full bibliography for 7241237.cif. |
7241237.cif |
| 256382 | 2020-09-12 | cif/ Adding structures of 7241237 via cif-deposit CGI script. |
7241237.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.