Information card for entry 4105873

Structure parameters

• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: C1=CCc2ccccc2[C@@]1([C@@H](/C=C\C(=O)OC)CC)C
• Title of publication: On the Mechanism and Selectivity of the Combined C-H Activation/Cope Rearrangement
• Authors of publication: Jørn H. Hansen; Timothy M. Gregg; Stephanie R. Ovalles; Yajing Lian; Jochen Autschbach; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5076 - 5085
• a: 9.2525 ± 0.0004 Å
• b: 7.5766 ± 0.0003 Å
• c: 11.1876 ± 0.0004 Å
• α: 90°
• β: 103.735 ± 0.002°
• γ: 90°
• Cell volume: 761.85 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No