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Information card for entry 7244062
Preview
| Coordinates | 7244062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Sulfathiazole, caprolactam solvate |
|---|---|
| Chemical name | Sulfathiazole, hexahydro-2H-azepin-2-one (1:2) solvate |
| Formula | C21 H31 N5 O4 S2 |
| Calculated formula | C21 H31 N5 O4 S2 |
| SMILES | S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N)cc1.O=C1NCCCCC1.O=C1NCCCCC1 |
| Title of publication | The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies |
| Authors of publication | Hughes, David S.; Bingham, Ann L.; Hursthouse, Michael B.; Threlfall, Terry L.; Bond, Andrew D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 3 |
| Pages of publication | 609 - 619 |
| a | 11.448 ± 0.002 Å |
| b | 14.224 ± 0.003 Å |
| c | 15.323 ± 0.003 Å |
| α | 90° |
| β | 111.6 ± 0.03° |
| γ | 90° |
| Cell volume | 2319.9 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272632 (current) | 2022-02-04 | cif/ Updating files of 7244056, 7244057, 7244058, 7244059, 7244060, 7244061, 7244062, 7244063, 7244064, 7244065, 7244066, 7244067, 7244068, 7244069, 7244070, 7244071, 7244072, 7244073, 7244074, 7244075, 7244076, 7244077 Original log message: Adding full bibliography for 7244056--7244077.cif. |
7244062.cif |
| 271452 | 2021-12-16 | cif/ Adding structures of 7244056, 7244057, 7244058, 7244059, 7244060, 7244061, 7244062, 7244063, 7244064, 7244065, 7244066, 7244067, 7244068, 7244069, 7244070, 7244071, 7244072, 7244073, 7244074, 7244075, 7244076, 7244077 via cif-deposit CGI script. |
7244062.cif |
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Users of the data should acknowledge the original authors of the
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