Information card for entry 1512324

Structure parameters

• Formula: C23 H22 Br N O5
• Calculated formula: C23 H22 Br N O5
• SMILES: Brc1ccc(c2cc(n(c2C(=O)OCC)c2ccc(OC)cc2)COC(=O)C)cc1
• Title of publication: Catalytic Asymmetric Construction of Chiral Hydropyridazines via Conjugate Addition of N-Monosubstituted Hydrazones to Enones.
• Authors of publication: Wu, Wenbin; Yuan, Xiaoqian; Hu, Juan; Wu, Xinxin; Wei, Yuan; Liu, Zunwu; Lu, Junzhu; Ye, Jinxing
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4524 - 4527
• a: 15.558 ± 0.003 Å
• b: 8.9431 ± 0.0016 Å
• c: 15.559 ± 0.003 Å
• α: 90°
• β: 91.684 ± 0.003°
• γ: 90°
• Cell volume: 2163.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No