Information card for entry 1546041

Structure parameters

• Formula: C18 H18 Cl N3 O
• Calculated formula: C18 H18 Cl N3 O
• SMILES: Clc1ccc(C[C@@H](n2ncnc2)[C@@](O)(C)c2ccccc2)cc1
• Title of publication: Enantioselective Palladium-Catalyzed Diboration of 1,1-Disubstituted Allenes
• Authors of publication: Tang, Wenjun; Liu, Jiawang; Nie, Ming; Zhou, Qing-Hai; Gao, Shen; Jiang, Wenhao; Chung, Lung Wa; Ding, Kuiling
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.6963 ± 0.0015 Å
• b: 7.8375 ± 0.001 Å
• c: 18.213 ± 0.002 Å
• α: 90°
• β: 96.443 ± 0.002°
• γ: 90°
• Cell volume: 1659 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No