Information card for entry 2216462

Structure parameters

• Chemical name: <i>N</i>-[N-(2-Pyridylmethyl)thiocarbamoyl]benzamide
• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• SMILES: S=C(NC(=O)c1ccccc1)NCc1ncccc1
• Title of publication: <i>N</i>-[<i>N</i>-(2-Pyridylmethyl)thiocarbamoyl]benzamide
• Authors of publication: Yamin, Bohari M.; Malik, Zaw Myint
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4842 - o4842
• a: 8.533 ± 0.003 Å
• b: 8.813 ± 0.004 Å
• c: 9.028 ± 0.004 Å
• α: 98.904 ± 0.006°
• β: 96.978 ± 0.008°
• γ: 90.197 ± 0.007°
• Cell volume: 665.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes