Information card for entry 1505873

Structure parameters

• Common name: compound 16
• Formula: C18 H31 N O3 S2
• Calculated formula: C18 H31 N O3 S2
• SMILES: c1(ccc(cc1)C)S(N[C@H]([C@@H](C)S(=O)(=O)C(C)(C)C)C(C)(C)C)=O
• Title of publication: Stereoselective synthesis of beta-substituted beta-amino sulfones and sulfonamides via addition of sulfonyl anions to chiral N-sulfinyl imines.
• Authors of publication: Velázquez, Francisco; Arasappan, Ashok; Chen, Kevin; Sannigrahi, Mousumi; Venkatraman, Srikanth; McPhail, Andrew T.; Chan, Tze-Ming; Shih, Neng-Yang; Njoroge, F. George
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 789 - 792
• a: 9.435 ± 0.001 Å
• b: 11.465 ± 0.001 Å
• c: 19.104 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2066.5 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.075
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.162
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No