Information card for entry 4026906

Structure parameters

• Formula: C16 H12 Br N O3
• Calculated formula: C16 H12 Br N O3
• SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@H](c2ccccc2)NC(=O)O1
• Title of publication: Enantioselective Cascade Reactions of Stable Sulfur Ylides and Nitroolefins through an Axial-to-Central Chirality Transfer Strategy
• Authors of publication: Liang-Qiu Lu; Zhi-Hui Ming; Jing An; Chao Li; Jia-Rong Chen; Wen-Jing Xiao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1072 - 1080
• a: 7.9944 ± 0.0011 Å
• b: 6.2207 ± 0.0009 Å
• c: 14.801 ± 0.002 Å
• α: 90°
• β: 103.384 ± 0.002°
• γ: 90°
• Cell volume: 716.07 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No