Information card for entry 2234035

Structure parameters

• Chemical name: <i>N</i>-[(methylsulfanyl)methyl]benzamide
• Formula: C9 H11 N O S
• Calculated formula: C9 H11 N O S
• SMILES: S(CNC(=O)c1ccccc1)C
• Title of publication: <i>N</i>-[(Methylsulfanyl)methyl]benzamide
• Authors of publication: Khan, Muhammad Riaz; Khan, Azim; Tahir, M. Nawaz; Adeel, Muhammad; Ahmad, Saeed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o653
• a: 9.7841 ± 0.0004 Å
• b: 9.2116 ± 0.0004 Å
• c: 21.2663 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.67 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes