Information card for entry 1508968

Structure parameters

• Formula: C16 H15 Br O2
• Calculated formula: C16 H15 Br O2
• SMILES: Brc1ccc(/C=C2\[C@H]3[C@@](OC2)(C=CC(=O)C3)C)cc1
• Title of publication: Enantioselective rh-catalyzed domino transformations of alkynylcyclohexadienones with organoboron reagents.
• Authors of publication: Keilitz, Juliane; Newman, Stephen G.; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1148 - 1151
• a: 7.3452 ± 0.0009 Å
• b: 9.9405 ± 0.0013 Å
• c: 18.551 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1354.5 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0282
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No