Information card for entry 4118178

Structure parameters

• Formula: C16 H19 Br O3
• Calculated formula: C16 H19 Br O3
• SMILES: Brc1ccc(cc1)/C=C/[C@@]([C@@H](/C=C/C)C)(C(=O)OC)O
• Title of publication: Highly Stereoselective C-C Bond Formation by Rhodium-Catalyzed Tandem Ylide Formation/[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Chiral Allylic Alcohols
• Authors of publication: Zhanjie Li; Brendan T. Parr; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10942 - 10946
• a: 7.9626 ± 0.0003 Å
• b: 36.6534 ± 0.0011 Å
• c: 5.6635 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.93 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No