Information card for entry 1553908

Structure parameters

• Formula: C21 H19 Br O2
• Calculated formula: C21 H19 Br O2
• SMILES: Brc1ccc(cc1)C1C2(C(=O)c3c(C2=O)cccc3)CCC1(C)C
• Title of publication: Facile synthesis of carbo- and heterocycles via Fe(iii)-catalyzed alkene hydrofunctionalization
• Authors of publication: Qi, Jifeng; Zheng, Jing; Cui, Sunliang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 222
• a: 8.277 ± 0.002 Å
• b: 19.206 ± 0.006 Å
• c: 11.294 ± 0.004 Å
• α: 90°
• β: 93.738 ± 0.006°
• γ: 90°
• Cell volume: 1791.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No