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Information card for entry 2021604
Preview
| Coordinates | 2021604.cif |
|---|---|
| Structure factors | 2021604.hkl |
| Original IUCr paper | HTML |
| Common name | tolazamide |
|---|---|
| Chemical name | 1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide |
| Formula | C14 H21 N3 O3 S |
| Calculated formula | C14 H21 N3 O3 S |
| SMILES | S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)C |
| Title of publication | Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study |
| Authors of publication | Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 598 - 608 |
| a | 6.2433 ± 0.0002 Å |
| b | 9.0724 ± 0.0004 Å |
| c | 13.3119 ± 0.0005 Å |
| α | 79.359 ± 0.004° |
| β | 87.461 ± 0.003° |
| γ | 85.933 ± 0.003° |
| Cell volume | 738.8 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.14 K |
| Ambient diffraction temperature | 100 ± 0.14 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215663 (current) | 2019-06-03 | cif/ Updating files of 2021596, 2021597, 2021598, 2021599, 2021600, 2021601, 2021602, 2021603, 2021604, 2021605, 2021606, 2021607, 2021608, 2021609 Original log message: Adding full bibliography for 2021596--2021609.cif. |
2021604.cif 2021604.hkl |
| 214846 | 2019-04-30 | cif/ hkl/ Adding structures of 2021596, 2021597, 2021598, 2021599, 2021600, 2021601, 2021602, 2021603, 2021604, 2021605, 2021606, 2021607, 2021608, 2021609 via cif-deposit CGI script. |
2021604.cif 2021604.hkl |
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Users of the data should acknowledge the original authors of the
structural data.