Information card for entry 4103218

Structure parameters

• Formula: C27 H31 N O3 S
• Calculated formula: C27 H31 N O3 S
• SMILES: C([C@@H]([C@H](c1ccccc1)O)c1cc2CCCCc2cc1)N(C)S(=O)(=O)c1ccc(cc1)C.C([C@H]([C@@H](c1ccccc1)O)c1cc2CCCCc2cc1)N(C)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: 16.7153 ± 0.0015 Å
• b: 6.1216 ± 0.0007 Å
• c: 23.543 ± 0.002 Å
• α: 90°
• β: 101.35 ± 0.006°
• γ: 90°
• Cell volume: 2361.9 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No