Information card for entry 4120168

Structure parameters

• Formula: C16 H13 Br O2
• Calculated formula: C16 H13 Br O2
• SMILES: Brc1ccc(cc1)[C@H]1CC(=O)Oc2ccccc2C1
• Title of publication: A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations
• Authors of publication: Javier Izquierdo; Ane Orue; Karl A. Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10634 - 10637
• a: 6.8419 ± 0.0003 Å
• b: 8.842 ± 0.0003 Å
• c: 22.3994 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.08 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 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: 0.041
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes