Information card for entry 4120563

Structure parameters

• Formula: C16 H17 Br O3
• Calculated formula: C16 H17 Br O3
• SMILES: Brc1ccc(cc1)[C@H](C1=CCCCO1)C(=C)C(=O)OC
• Title of publication: A Broadly Applicable NHC-Cu-Catalyzed Approach for Efficient, Site-, and Enantioselective Coupling of Readily Accessible (Pinacolato)alkenylboron Compounds to Allylic Phosphates and Applications to Natural Product Synthesis.
• Authors of publication: Gao, Fang; Carr, James L.; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 5
• Pages of publication: 2149 - 2161
• a: 6.159 ± 0.0003 Å
• b: 9.1136 ± 0.0005 Å
• c: 25.9848 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.54 ± 0.13 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: 0.0176
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No