Information card for entry 7107392

Structure parameters

• Formula: C17 H11 Br O
• Calculated formula: C17 H11 Br O
• SMILES: Brc1cc2c(cc1)C1=C(C2=O)CCc2c1cccc2
• Title of publication: HOTf mediated cascade reactions of 1-arenoylcyclopropanecarboxylic acids with arenes
• Authors of publication: Gen-Qiang Chen; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2340
• a: 8.4862 ± 0.0009 Å
• b: 21.575 ± 0.002 Å
• c: 6.977 ± 0.0007 Å
• α: 90°
• β: 91.788 ± 0.002°
• γ: 90°
• Cell volume: 1276.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No