Information card for entry 2239816

Structure parameters

• Common name: 4-Methyl-<i>N</i>-[2-(pyridin-2-yl)ethylcarbamothioyl]benzamide
• Formula: C16 H17 N3 O S
• Calculated formula: C16 H17 N3 O S
• SMILES: S=C(NC(=O)c1ccc(cc1)C)NCCc1ncccc1
• Title of publication: 4-Methyl-<i>N</i>-[2-(pyridin-2-yl)ethylcarbamothioyl]benzamide
• Authors of publication: Adam, Farook; Ameram, Nadiah; Eltayeb, Naser Eltaher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o885
• a: 16.0467 ± 0.0012 Å
• b: 4.8824 ± 0.0004 Å
• c: 23.0403 ± 0.0018 Å
• α: 90°
• β: 124.997 ± 0.005°
• γ: 90°
• Cell volume: 1478.7 ± 0.2 ų
• Cell temperature: 100 ± 1 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: 0.1107
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes