Information card for entry 2206236

Structure parameters

• Chemical name: 2-(acetylamino)-N-benzyl-2-(ethylsulfinyl)acetamide
• Formula: C13 H18 N2 O3 S
• Calculated formula: C13 H18 N2 O3 S
• SMILES: c1ccccc1CNC(=O)C(NC(=O)C)S(=O)CC
• Title of publication: 2-(Acetylamino)-<i>N</i>-benzyl-2-(ethylsulfinyl)acetamide: structural basis for lack of anticonvulsant activity
• Authors of publication: Hempel, Andrew; Camerman, Norman; Camerman, Arthur; Mastropaolo, Donald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2120 - o2122
• a: 10.114 ± 0.002 Å
• b: 10.26 ± 0.002 Å
• c: 15.126 ± 0.003 Å
• α: 78.7 ± 0.03°
• β: 73.88 ± 0.03°
• γ: 87.45 ± 0.03°
• Cell volume: 1478.6 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1229
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes