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Information card for entry 2241828
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| Coordinates | 2241828.cif |
|---|---|
| Structure factors | 2241828.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[(4-Phenylthiazol-2-yl)carbamothioyl]benzamide |
|---|---|
| Formula | C17 H13 N3 O S2 |
| Calculated formula | C17 H13 N3 O S2 |
| SMILES | S=C(Nc1scc(n1)c1ccccc1)NC(=O)c1ccccc1 |
| 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 | 12.901 ± 0.003 Å |
| b | 5.516 ± 0.0011 Å |
| c | 23.143 ± 0.005 Å |
| α | 90° |
| β | 105.32 ± 0.03° |
| γ | 90° |
| Cell volume | 1588.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2241828.cif 2241828.hkl |
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Users of the data should acknowledge the original authors of the
structural data.