Information card for entry 7154488

Structure parameters

• Formula: C30 H21 Br Cl N O4
• Calculated formula: C30 H21 Br Cl N O4
• SMILES: Brc1cc(Cl)cc([C@H]([C@]2(OC(=O)C(=N2)c2ccccc2)c2ccccc2)CC(=O)c2ccccc2)c1O.Brc1cc(Cl)cc([C@@H]([C@@]2(OC(=O)C(=N2)c2ccccc2)c2ccccc2)CC(=O)c2ccccc2)c1O
• Title of publication: Organocatalytic regioselective asymmetric Michael addition of azlactones to o-hydroxy chalcone derivatives.
• Authors of publication: Zhang, Shao-Yun; Ruan, Gui-Yu; Geng, Zhi-Cong; Li, Nai-Kai; Lv, Ming; Wang, Yong; Wang, Xing-Wang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5698 - 5709
• a: 9.2824 ± 0.0005 Å
• b: 10.8659 ± 0.0006 Å
• c: 14.2839 ± 0.0007 Å
• α: 109.87 ± 0.003°
• β: 103.464 ± 0.002°
• γ: 98.966 ± 0.003°
• Cell volume: 1273.46 ± 0.12 ų
• Cell temperature: 192 ± 2 K
• Ambient diffraction temperature: 192 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No