Information card for entry 4109240

Structure parameters

• Formula: C19 H17 Br O2
• Calculated formula: C19 H17 Br O2
• SMILES: Brc1ccc([C@@H]2[C@@H](CC(=C2)c2ccccc2)C(=O)OC)cc1
• Title of publication: Enantioselective, Cyclopentene-Forming Annulations via NHC-Catalyzed Benzoin-Oxy-Cope Reactions
• Authors of publication: Pei-Chen Chiang; Juthanat Kaeobamrung; Jeffrey W. Bode
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3520 - 3521
• a: 5.5767 ± 0.0013 Å
• b: 8.914 ± 0.002 Å
• c: 33.679 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1713
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No