Information card for entry 4023361

Structure parameters

• Chemical name: N-α-phenylethyl-t-butylsulfinamide
• Formula: C12 H19 N O S
• Calculated formula: C12 H19 N O S
• SMILES: S(N[C@@H](C)c1ccccc1)(=O)C(C)(C)C
• Title of publication: Diastereomers of N-α-Phenylethyl-t-butylsulfinamide: Absolute Configurations and Predominant Conformations
• Authors of publication: Ana G. Petrovic; Prasad L. Polavarapu; Jozef Drabowicz; Piotr Łyźwa; Marian Mikołajczyk; Wanda Wieczorek; Agnieszka Balińska
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3120 - 3129
• a: 5.7913 ± 0.0019 Å
• b: 12.976 ± 0.003 Å
• c: 17.478 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No