Information card for entry 1513509

Structure parameters

• Formula: C21 H19 Br O4
• Calculated formula: C21 H19 Br O4
• SMILES: Brc1ccc([C@H]2[C@](C(=O)OC(=C2)C(=O)OC)(c2ccccc2)CC)cc1
• 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: 11.5559 ± 0.0016 Å
• b: 6.328 ± 0.0009 Å
• c: 13.4204 ± 0.0018 Å
• α: 90°
• β: 96.817 ± 0.003°
• γ: 90°
• Cell volume: 974.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No