Information card for entry 4110088

Structure parameters

• Formula: C13 H14 Br N O2
• Calculated formula: C13 H14 Br N O2
• SMILES: Brc1ccc(cc1)NC(=O)[C@H]1[C@H]2[C@H](CCO2)C1
• Title of publication: Highly Enantioselective [2+2]-Cycloaddition Reactions Catalyzed by a Chiral Aluminum Bromide Complex
• Authors of publication: Eda Canales; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12686 - 12687
• a: 5.1605 ± 0.0013 Å
• b: 7.972 ± 0.002 Å
• c: 29.258 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0438
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No