Information card for entry 4135316

Structure parameters

• Formula: C26 H19 N O2
• Calculated formula: C26 H19 N O2
• SMILES: O1c2cc(ccc2C(=O)[C@]([C@H]1C#Cc1ccccc1)(C#N)Cc1ccccc1)C
• 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: 9.3925 ± 0.0007 Å
• b: 22.0153 ± 0.0017 Å
• c: 9.7818 ± 0.0007 Å
• α: 90°
• β: 91.787 ± 0.002°
• γ: 90°
• Cell volume: 2021.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No