Information card for entry 4125530

Structure parameters

• Formula: C16 H15 Br O
• Calculated formula: C16 H15 Br O
• SMILES: Brc1ccc([C@@H]2[C@@H](c3c(OC)cccc3)C2)cc1
• Title of publication: Asymmetric Radical Cyclopropanation of Alkenes with In Situ-Generated Donor-Substituted Diazo Reagents via Co(II)-Based Metalloradical Catalysis.
• Authors of publication: Wang, Yong; Wen, Xin; Cui, Xin; Wojtas, Lukasz; Zhang, X. Peter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1049 - 1052
• a: 5.2682 ± 0.0002 Å
• b: 13.5894 ± 0.0004 Å
• c: 18.7378 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.47 ± 0.07 ų
• Cell temperature: 100 ± 2 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: 0.0229
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No