Information card for entry 1547791

Structure parameters

• Formula: C26 H22 Br N3 O3
• Calculated formula: C26 H22 Br N3 O3
• SMILES: Brc1c([C@@H]2N3N(C(=O)[C@]2(NC(=O)c2ccccc2)Cc2ccccc2)C(=O)CC3)cccc1
• Title of publication: Asymmetric Formal [3 + 2]-Cycloaddition of Azomethine Imines with Azlactones To Synthesize Bicyclic Pyrazolidinones.
• Authors of publication: Zhang, Qian; Guo, Songsong; Yang, Jian; Yu, Kunru; Feng, Xiaoming; Lin, Lili; Liu, Xiaohua
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5826 - 5829
• a: 9.3208 ± 0.0004 Å
• b: 12.8006 ± 0.0006 Å
• c: 19.003 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.28 ± 0.18 ų
• Cell temperature: 290.64 ± 0.1 K
• Ambient diffraction temperature: 290.64 ± 0.1 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: 0.048
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No