Information card for entry 4110089

Structure parameters

• Chemical name: (1S,7R,8S)-(7-Hydroxybicyclo[5.2.0]nonan-8-yl)methyl 4-Bromophenylcarbamate
• Formula: C17 H22.67 Br N O3.33
• Calculated formula: C17 H22.6667 Br N O3.33333
• SMILES: Brc1ccc(NC(=O)OC[C@H]2[C@@]3([C@@H](CCCCC3)C2)O)cc1.O
• 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: 9.066 ± 0.0003 Å
• b: 14.5671 ± 0.0005 Å
• c: 20.5696 ± 0.0008 Å
• α: 74.904 ± 0.001°
• β: 89.009 ± 0.001°
• γ: 81.677 ± 0.001°
• Cell volume: 2594.57 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No