Information card for entry 4135318

Structure parameters

• Formula: C17 H12 Br N O2
• Calculated formula: C17 H12 Br N O2
• SMILES: Brc1ccc(C[C@]2(C(=O)c3ccccc3OC2)C#N)cc1
• 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: 5.8908 ± 0.0003 Å
• b: 7.3386 ± 0.0004 Å
• c: 33.7998 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1461.17 ± 0.13 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: 0.0766
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No