Information card for entry 1557584

Structure parameters

• Formula: C25 H21 Cl N2 O3
• Calculated formula: C25 H21 Cl N2 O3
• SMILES: Clc1ccc([C@@H]2[C@]3(N[C@H]([C@H]2N(=O)=O)c2ccc(cc2)C)C(=O)c2ccccc2C3)cc1
• Title of publication: H-bond donor-directed switching of diastereoselectivity in the Michael addition of α-azido ketones to nitroolefins
• Authors of publication: Ding, Pei-Gang; Zhou, Feng; Wang, Xin; Zhao, Qiu-Hua; Yu, Jin-Sheng; Zhou, Jian
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3852 - 3861
• a: 6.6447 ± 0.0005 Å
• b: 14.3101 ± 0.0011 Å
• c: 22.5008 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2139.5 ± 0.3 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: 0.0682
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No