Information card for entry 2241828

Structure parameters

• 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 ų
• 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