Information card for entry 1505874

Structure parameters

• Formula: C17 H23 N O2 S
• Calculated formula: C17 H23 N O2 S
• SMILES: S(=O)(=O)(N1CC(=CCCC(=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: 9.9133 ± 0.0001 Å
• b: 15.9233 ± 0.0004 Å
• c: 10.8269 ± 0.0002 Å
• α: 90°
• β: 105.844 ± 0.002°
• γ: 90°
• Cell volume: 1644.12 ± 0.06 ų
• Cell temperature: 253 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No