Information card for entry 7154685

Structure parameters

• Formula: C18 H16 Br N O4
• Calculated formula: C18 H16 Br N O4
• SMILES: Brc1cc([C@H]([C@@]2(Oc3c(cccc3)C2=O)CC)CN(=O)=O)ccc1
• Title of publication: Highly enantioselective Michael addition reactions of 2-substituted benzofuran-3(2H)-ones to nitroolefins.
• Authors of publication: Zhang, Zhi-Pei; Dong, Nan; Li, Xin; Cheng, Jin-Pei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 9943 - 9947
• a: 9.528 ± 0.003 Å
• b: 7.509 ± 0.002 Å
• c: 11.706 ± 0.004 Å
• α: 90°
• β: 99.729 ± 0.007°
• γ: 90°
• Cell volume: 825.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No