Information card for entry 4104634

Structure parameters

• Formula: C15 H15 Br O3
• Calculated formula: C15 H15 Br O3
• SMILES: Brc1ccc(cc1)C(=O)[C@@]1(C(=C)CCC1)C(=O)OC
• Title of publication: Brønsted Base/Lewis Acid Cooperative Catalysis in the Enantioselective Conia-Ene Reaction
• Authors of publication: Ting Yang; Alessandro Ferrali; Filippo Sladojevich; Leonie Campbell; Darren J. Dixon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9140 - 9141
• a: 7.812 ± 0.002 Å
• b: 5.9774 ± 0.0019 Å
• c: 15.107 ± 0.005 Å
• α: 90°
• β: 100.213 ± 0.006°
• γ: 90°
• Cell volume: 694.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No