Information card for entry 1557580

Structure parameters

• Formula: C15 H12 N4 O3 S
• Calculated formula: C15 H12 N4 O3 S
• SMILES: s1c([C@H]([C@@]2(N=N#N)Cc3c(cccc3)C2=O)CN(=O)=O)ccc1
• 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: 6.4901 ± 0.0002 Å
• b: 13.5853 ± 0.0004 Å
• c: 17.2054 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1517 ± 0.08 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: 0.0369
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No