Information card for entry 4135315

Structure parameters

• Formula: C18 H17 N O2 S
• Calculated formula: C18 H17 N O2 S
• Title of publication: Enantioselective Addition-Alkylation of α,β-Unsaturated Carbonyls via Bisguanidinium Silicate Ion Pair Catalysis
• Authors of publication: Chen, Wenchao; Ang, Esther Cai Xia; Tan, Siu Min; Chua, Zhijie; Ren, Jingyun; Yang, Ziqi; Teng, Bo; Lee, Richmond; Lu, Haihua; Tan, Choon-Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 40.7287 ± 0.0011 Å
• b: 5.4786 ± 0.0001 Å
• c: 14.2667 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.42 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.122
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No