Information card for entry 4109752

Structure parameters

• Formula: C20 H19 Br O2
• Calculated formula: C20 H19 Br O2
• SMILES: Brc1ccc(cc1)C[C@]12C[C@H](C=C1)[C@H]1[C@]2(C)C(=O)C=C(C)C1=O
• Title of publication: Regioselective and Asymmetric Diels-Alder Reaction of 1- and 2-Substituted Cyclopentadienes Catalyzed by a Brønsted Acid Activated Chiral Oxazaborolidine
• Authors of publication: Joshua N. Payette; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9536 - 9537
• a: 6.446 ± 0.002 Å
• b: 9.071 ± 0.003 Å
• c: 29.058 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1699.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No