Information card for entry 1513510

Structure parameters

• Formula: C25 H20 Br N O3
• Calculated formula: C25 H20 Br N O3
• SMILES: CC[C@@]1(c2ccccc2)C(=O)O[C@]21c1cccc(c1N(C2=O)Cc1ccccc1)Br
• Title of publication: Chiral Lewis acid catalyzed asymmetric cycloadditions of disubstituted ketenes for the synthesis of β-lactones and δ-lactones.
• Authors of publication: Hao, Xiaoyu; Liu, Xiaohua; Li, Wei; Tan, Fei; Chu, Yangyang; Zhao, Xiaohu; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 134 - 137
• a: 10.535 ± 0.006 Å
• b: 8.839 ± 0.005 Å
• c: 11.434 ± 0.006 Å
• α: 90°
• β: 93.082 ± 0.01°
• γ: 90°
• Cell volume: 1063.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No