Information card for entry 4025944

Structure parameters

• Formula: C19 H15 Br O4
• Calculated formula: C19 H15 Br O4
• SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC
• Title of publication: Asymmetric Cyclopropanation of β,γ-Unsaturated α-Ketoesters with Stabilized Sulfur Ylides Catalyzed by C2-Symmetric Ureas
• Authors of publication: Ying Cheng; Jing An; Liang-Qiu Lu; Lan Luo; Zheng-Yi Wang; Jia-Rong Chen; Wen-Jing Xiao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 281 - 284
• a: 5.6153 ± 0.0008 Å
• b: 16.599 ± 0.002 Å
• c: 18.194 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1695.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No