Information card for entry 1557582

Structure parameters

• Formula: C18 H14 Br2 N4 O3
• Calculated formula: C18 H14 Br2 N4 O3
• SMILES: Brc1ccc(cc1)C(=O)[C@@H](N=N#N)[C@@H](/C=C/c1ccc(Br)cc1)CN(=O)=O
• 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: 7.6364 ± 0.0001 Å
• b: 11.6851 ± 0.0002 Å
• c: 11.5473 ± 0.0002 Å
• α: 90°
• β: 104.259 ± 0.002°
• γ: 90°
• Cell volume: 998.65 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0402
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No