Information card for entry 2207724

Structure parameters

• Chemical name: 1-Benzoyl-4-methylthiosemicarbazide
• Formula: C9 H11 N3 O S
• Calculated formula: C9 H11 N3 O S
• SMILES: S=C(NNC(=O)c1ccccc1)NC
• Title of publication: 1-Benzoyl-4-methylthiosemicarbazide
• Authors of publication: Othman, Eliyanti A.; Supian, Naemah; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o18 - o20
• a: 12.11 ± 0.014 Å
• b: 9.958 ± 0.011 Å
• c: 8.758 ± 0.01 Å
• α: 90°
• β: 102.69 ± 0.02°
• γ: 90°
• Cell volume: 1030 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes