Information card for entry 4118347

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• SMILES: Brc1ccc([C@]2(C(=C2C)c2ccccc2)C(=O)OC)cc1
• Title of publication: Gold(I)-Catalyzed Asymmetric Cyclopropenation of Internal Alkynes
• Authors of publication: John F. Briones; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11916 - 11919
• a: 5.8806 ± 0.0003 Å
• b: 12.6232 ± 0.0006 Å
• c: 20.6562 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.35 ± 0.13 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 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: 0.0255
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No