Information card for entry 4102291

Structure parameters

• Formula: C23 H20 Br
• Calculated formula: C23 H19 Br
• SMILES: Brc1ccc(cc1)C1=C[C@H](c2ccccc2)[C@H](c2ccccc2)C1
• Title of publication: Cooperative N-Heterocyclic Carbene/Lewis Acid Catalysis for Highly Stereoselective Annulation Reactions with Homoenolates
• Authors of publication: Benoit Cardinal-David; Dustin E. A. Raup; Karl A. Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5345 - 5347
• a: 5.8894 ± 0.0001 Å
• b: 8.3683 ± 0.0001 Å
• c: 34.8423 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1717.18 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No