Information card for entry 4035686

Structure parameters

• Formula: C19 H21 Br N4 O6
• Calculated formula: C19 H21 Br N4 O6
• SMILES: Brc1ccc2c(c1)C(C(=O)N2C)(Cc1c(c(C)no1)N(=O)=O)NC(=O)OC(C)(C)C
• Title of publication: Direct Asymmetric Vinylogous Mannich Addition of 3,5-Disubstituted-4-nitroisoxazoles to Isatin-Derived Imines Catalyzed by a Bifunctional Phase-Transfer-Catalyst.
• Authors of publication: Xia, Xuejian; Zhu, Qiongqiong; Wang, Jing; Chen, Jie; Cao, Weiguo; Zhu, Bo; Wu, Xiaoyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14617 - 14625
• a: 12.391 ± 0.004 Å
• b: 9.664 ± 0.004 Å
• c: 19.857 ± 0.007 Å
• α: 90°
• β: 107.03 ± 0.005°
• γ: 90°
• Cell volume: 2273.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No