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Information card for entry 2241829
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| Coordinates | 2241829.cif |
|---|---|
| Structure factors | 2241829.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{[4-(4-Bromophenyl)thiazol-2-yl]carbamothioyl}benzamide |
|---|---|
| Formula | C17 H12 Br N3 O S2 |
| Calculated formula | C17 H12 Br N3 O S2 |
| SMILES | Brc1ccc(c2nc(sc2)NC(=S)NC(=O)c2ccccc2)cc1 |
| Title of publication | Crystal structures of <i>N</i>-[(4-phenylthiazol-2-yl)carbamothioyl]benzamide and <i>N</i>-{[4-(4-bromophenyl)thiazol-2-yl]carbamothioyl}benzamide from synchrotron X-ray diffraction |
| Authors of publication | Gantimurova, Ekaterina S.; Bunev, Alexander S.; Talina, Kristina Yu.; Ostapenko, Gennady I.; Dorovatovskii, Pavel V.; Lobanov, Nikolai N.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1343 - 1347 |
| a | 37.21 ± 0.007 Å |
| b | 4 ± 0.0008 Å |
| c | 28.45 ± 0.006 Å |
| α | 90° |
| β | 128.69 ± 0.03° |
| γ | 90° |
| Cell volume | 3305.2 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186045 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 2241828, 2241829 via cif-deposit CGI script. |
2241829.cif 2241829.hkl |
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Users of the data should acknowledge the original authors of the
structural data.