Information card for entry 4109803

Structure parameters

• Common name: Cyclopentene Absolute Structure
• Formula: C26 H24 Br N O2
• Calculated formula: C26 H24 Br N O2
• SMILES: Brc1ccc(NC(=O)O[C@@H]([C@]2(C(=CCC2)c2ccccc2)C)c2ccccc2)cc1
• Title of publication: Enantioselective Synthesis of α,α-Disubstituted Cyclopentenes by an N-Heterocyclic Carbene-Catalyzed Desymmetrization of 1,3-Diketones
• Authors of publication: Manabu Wadamoto; Eric M. Phillips; Troy E. Reynolds; Karl A. Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10098 - 10099
• a: 9.2308 ± 0.0005 Å
• b: 23.025 ± 0.0013 Å
• c: 10.6007 ± 0.0006 Å
• α: 90°
• β: 92.971 ± 0.001°
• γ: 90°
• Cell volume: 2250 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No