Information card for entry 1545657

Structure parameters

• Formula: C41 H39 Br N2 O3
• Calculated formula: C41 H39 Br N2 O3
• SMILES: Brc1c([C@@H]2N[C@]3([C@@H](c4ccccc4)[C@@H]2C(=O)c2ccccc2)C(=O)N(c2c3cccc2)Cc2ccccc2)cccc1.O(CC)CC
• Title of publication: Asymmetric [3 + 2] Cycloaddition of 3-Amino Oxindole-Based Azomethine Ylides and α,β-Enones with Divergent Diastereocontrol on the Spiro[pyrrolidine-oxindoles].
• Authors of publication: Zhu, Guodong; Wei, Qian; Chen, Hongbo; Zhang, Yanpeng; Shen, Wen; Qu, Jingping; Wang, Baomin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1862 - 1865
• a: 12.4503 ± 0.0007 Å
• b: 9.3115 ± 0.0004 Å
• c: 15.1532 ± 0.0008 Å
• α: 90°
• β: 103.909 ± 0.002°
• γ: 90°
• Cell volume: 1705.22 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No