Information card for entry 7245795

Structure parameters

• Formula: C15 H16 Br N O5
• Calculated formula: C15 H16 Br N O5
• SMILES: Brc1ccc(cc1)C(CN(=O)=O)C(=C\C)/C(=O)C(=O)OCC
• Title of publication: Regioselective α-addition of vinylogous α-ketoester enolate in organocatalytic asymmetric Michael reactions: enantioselective synthesis of Rauhut–Currier type products
• Authors of publication: Weng, Zhibing; Zhou, Ying; Yue, Xin; Jiang, Feng; Guo, Wengang
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 49
• Pages of publication: 32056 - 32060
• a: 8.5887 ± 0.0008 Å
• b: 10.3821 ± 0.001 Å
• c: 10.6032 ± 0.0008 Å
• α: 96.304 ± 0.007°
• β: 112.149 ± 0.008°
• γ: 105.649 ± 0.008°
• Cell volume: 819.19 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No