Information card for entry 4103216

Structure parameters

• Formula: C25 H35 N O3 S
• Calculated formula: C25 H35 N O3 S
• SMILES: [C@@H]1([C@@](C1)([C@@H](C(C)C)O)CCCC)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C.[C@H]1([C@](C1)([C@H](C(C)C)O)CCCC)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Stereoselective Synthesis of β-Hydroxy Enamines, Aminocyclopropanes, and 1,3-Amino Alcohols via Asymmetric Catalysis
• Authors of publication: Petr Valenta; Patrick J. Carroll; Patrick J. Walsh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14179 - 14190
• a: 24.2849 ± 0.0011 Å
• b: 8.0847 ± 0.0004 Å
• c: 24.1022 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4732.1 ± 0.4 ų
• Cell temperature: 163 ± 1 K
• Ambient diffraction temperature: 163 ± 1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No