Information card for entry 1502345

Structure parameters

• Formula: C17 H15 Br O
• Calculated formula: C17 H15 Br O
• SMILES: Brc1ccc(cc1)[C@]1(C(=O)C[C@H]1c1ccccc1)C
• Title of publication: Thermally induced cycloadditions of donor/acceptor carbenes.
• Authors of publication: Ovalles, Stephanie R.; Hansen, Jørn H; Davies, Huw M. L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4284 - 4287
• a: 18.9697 ± 0.0009 Å
• b: 6.1032 ± 0.0003 Å
• c: 12.078 ± 0.0006 Å
• α: 90°
• β: 95.162 ± 0.003°
• γ: 90°
• Cell volume: 1392.67 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No