Information card for entry 2240471

Structure parameters

• Chemical name: 4-Methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide
• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: S=C(NC(=O)c1ccc(cc1)C)Nc1nccc(c1)C
• Title of publication: Crystal structure of 4-methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide
• Authors of publication: Adam, Farook; Ameram, Nadiah; Eltayeb, Naser Eltaher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 315 - 317
• a: 11.5297 ± 0.0012 Å
• b: 6.186 ± 0.0006 Å
• c: 20.657 ± 0.002 Å
• α: 90°
• β: 101.431 ± 0.002°
• γ: 90°
• Cell volume: 1444.1 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes