Information card for entry 1553058

Structure parameters

• Formula: C25 H25 Br N2 O7
• Calculated formula: C25 H25 Br N2 O7
• SMILES: Brc1ccc([C@@H]2[C@H]([C@@](O)([C@@]3([C@@H]([C@H]2N(=O)=O)C(=O)OCC)C(=O)Nc2ccccc32)C)C(=O)C)cc1
• Title of publication: Asymmetric synthesis of poly-substituted spirocyclohexane oxindole via a squaramide catalyzed cascade Michael–Michael–aldol sequence
• Authors of publication: Sun, Qiang-Sheng; Chen, Xiao-Yang; Zhu, Hua; Lin, Hua; Sun, Xing-Wen; Lin, Guo-Qiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 110
• a: 10.943 ± 0.003 Å
• b: 12.564 ± 0.004 Å
• c: 18.454 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2537.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No