Information card for entry 4135317

Structure parameters

• Formula: C17 H12 F N O2
• Calculated formula: C17 H12 F N O2
• SMILES: c1cccc2c1C(=O)[C@](CO2)(C#N)Cc1ccc(cc1)F
• 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: 6.1262 ± 0.0004 Å
• b: 7.1062 ± 0.0005 Å
• c: 31.219 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.09 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No