Information card for entry 1505876

Structure parameters

• Formula: C17 H25 N O3 S
• Calculated formula: C17 H25 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](O)CCC(=CC1)C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]([C@H](O)CCC(=CC1)C)C)c1ccc(cc1)C
• Title of publication: Planar chiral cyclic amine and its derivatives: synthesis and stereochemical behavior.
• Authors of publication: Tomooka, Katsuhiko; Suzuki, Masaki; Shimada, Maki; Yanagitsuru, Syun-ichi; Uehara, Kazuhiro
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 963 - 965
• a: 5.6563 ± 0.0001 Å
• b: 16.0226 ± 0.0005 Å
• c: 18.3994 ± 0.0007 Å
• α: 90°
• β: 97.089 ± 0.001°
• γ: 90°
• Cell volume: 1654.77 ± 0.09 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 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: 0.1438
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No