Information card for entry 2240993

Structure parameters

• Chemical name: 2-Methyl-<i>N</i>-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide
• Formula: C16 H17 N3 O S
• Calculated formula: C16 H17 N3 O S
• SMILES: S=C(NC(=O)c1c(cccc1)C)NCCc1ncccc1
• Title of publication: Crystal structure of 2-methyl-<i>N</i>-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide
• Authors of publication: Ameram, Nadiah; Adam, Farook
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o636
• a: 8.5434 ± 0.0004 Å
• b: 8.7477 ± 0.0004 Å
• c: 11.053 ± 0.0005 Å
• α: 86.1868 ± 0.0013°
• β: 83.3739 ± 0.0013°
• γ: 73.8746 ± 0.0013°
• Cell volume: 787.73 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1287
• 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: Yes