Information card for entry 2218235

Structure parameters

• Chemical name: 2-Methyl-<i>N</i>-[(3-methyl-2-pyridyl)carbamothioyl]benzamide
• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: S=C(NC(=O)c1c(cccc1)C)Nc1ncccc1C
• Title of publication: 2-Methyl-<i>N</i>-[(3-methyl-2-pyridyl)carbamothioyl]benzamide
• Authors of publication: Yamin, B. M.; Yousuf, S.; Yusof, M. S. M.; Jusoh, R. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o833
• a: 7.955 ± 0.003 Å
• b: 7.811 ± 0.003 Å
• c: 23.414 ± 0.008 Å
• α: 90°
• β: 90.827 ± 0.006°
• γ: 90°
• Cell volume: 1454.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes