Information card for entry 4135314

Structure parameters

• Formula: C18 H14 Br N O3
• Calculated formula: C18 H14 Br N O3
• SMILES: Brc1ccc(C[C@]2(C(=O)c3c(cccc3)O[C@@H]2OC)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: 11.4685 ± 0.0002 Å
• b: 11.4685 ± 0.0002 Å
• c: 42.486 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4839.38 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No