Information card for entry 7154365

Structure parameters

• Formula: C12 H14 Br N O3
• Calculated formula: C12 Br N O3
• SMILES: Brc1ccc(cc1)[C@@H]([C@@H]1CCOC1)CN(=O)=O
• Title of publication: Organocatalytic enantioselective Michael addition of cyclic hemiacetals to nitroolefins: a facile access to chiral substituted 5- and 6-membered cyclic ethers.
• Authors of publication: Zhu, Yadong; Qian, Pengfei; Yang, Jiyang; Chen, Shaohua; Hu, Yanwei; Wu, Ping; Wang, Wei; Zhang, Wei; Zhang, Shilei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4769 - 4775
• a: 7.053 ± 0.004 Å
• b: 7.478 ± 0.004 Å
• c: 24.426 ± 0.014 Å
• α: 90°
• β: 89.526 ± 0.015°
• γ: 90°
• Cell volume: 1288.2 ± 1.2 ų
• Cell temperature: 293.1 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 significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 8.877
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No