Information card for entry 4118180

Structure parameters

• Formula: C19 H24 O3
• Calculated formula: C19 H24 O3
• SMILES: c1ccccc1/C=C/[C@@]([C@@H]1CCCCC\1=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: 5.7546 ± 0.0012 Å
• b: 12.147 ± 0.002 Å
• c: 12.151 ± 0.002 Å
• α: 104.48 ± 0.02°
• β: 90.08 ± 0.03°
• γ: 90.16 ± 0.03°
• Cell volume: 822.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No