Information card for entry 4129734

Structure parameters

• Chemical name: compound4f
• Formula: C14 H15 Br O2
• Calculated formula: C14 H15 Br O2
• SMILES: c1(ccc(cc1)Br)[C@@H](C=C)CC(=O)/C=C/OC
• Title of publication: Iridium-Catalyzed Enantioselective Allylic Substitution of Enol Silanes from Vinylogous Esters and Amides.
• Authors of publication: Chen, Ming; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 43
• Pages of publication: 13972 - 13979
• a: 5.3549 ± 0.0004 Å
• b: 14.4147 ± 0.0013 Å
• c: 17.117 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1321.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No