Information card for entry 4111423

Structure parameters

• Common name: BrPh-cyclopropane
• Chemical name: (1S, 2S) 2-(Acetoxy-phenyl-methyl)-2-(2-ethoxy-vinyl)-1-(4-bromo- phenyl)-cyclopropanecarboxylic acid methyl ester
• Formula: C24 H25 Br O5
• Calculated formula: C24 H25 Br O5
• SMILES: Brc1ccc([C@@]2(C[C@@]2(/C=C/OCC)[C@@H](OC(=O)C)c2ccccc2)C(=O)OC)cc1
• Title of publication: Metal Carbene-Promoted Sequential Transformations for the Enantioselective Synthesis of Highly Functionalized Cycloheptadienes
• Authors of publication: Liang Deng; Anthony J. Giessert; Oksana O. Gerlitz; Xing Dai; Steven T. Diver; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1342 - 1343
• a: 6.3815 ± 0.0002 Å
• b: 16.4835 ± 0.0006 Å
• c: 10.9674 ± 0.0004 Å
• α: 90°
• β: 106.542 ± 0.001°
• γ: 90°
• Cell volume: 1105.91 ± 0.07 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0263
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No