Information card for entry 1557583

Structure parameters

• Formula: C19 H15 F N4 O3
• Calculated formula: C19 H15 F N4 O3
• SMILES: Fc1c(/C=C/[C@H]([C@@]2(N=N#N)C(=O)c3ccccc3C2)CN(=O)=O)cccc1
• 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: 10.3148 ± 0.0002 Å
• b: 11.9114 ± 0.0003 Å
• c: 14.6673 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1802.08 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0747
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No