Information card for entry 4105874

Structure parameters

• Formula: C16 H15 Br O2
• Calculated formula: C16 H15 Br O2
• SMILES: Brc1ccc(cc1)[C@@H]1C=C(C(=O)OC)[C@@H]2C=C[C@H]1C2
• 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: 5.9374 ± 0.0004 Å
• b: 8.0353 ± 0.0005 Å
• c: 28.7626 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.23 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0465
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No