Information card for entry 2228634

Structure parameters

• Chemical name: 2-(Methylsulfinyl)benzamide
• Formula: C8 H9 N O2 S
• Calculated formula: C8 H9 N O2 S
• SMILES: S(=O)(c1ccccc1C(=O)N)C
• Title of publication: 2-(Methylsulfinyl)benzamide
• Authors of publication: Yan, Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3311
• a: 11.8497 ± 0.0005 Å
• b: 5.0376 ± 0.0002 Å
• c: 14.8598 ± 0.0006 Å
• α: 90°
• β: 104.856 ± 0.004°
• γ: 90°
• Cell volume: 857.39 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes