Information card for entry 4125017

Structure parameters

• Formula: C23 H25 Br O3
• Calculated formula: C23 H25 Br O3
• SMILES: Brc1ccc([C@@H]2[C@H](C[C@H](C2)C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1
• Title of publication: Enantioselective Photocatalytic [3 + 2] Cycloadditions of Aryl Cyclopropyl Ketones.
• Authors of publication: Amador, Adrian G.; Sherbrook, Evan M.; Yoon, Tehshik P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4722 - 4725
• a: 5.633 ± 0.002 Å
• b: 16.777 ± 0.007 Å
• c: 21.917 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.3 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0449
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No