Information card for entry 4032337

Structure parameters

• Formula: C15 H11 Br O2
• Calculated formula: C15 H11 Br O2
• SMILES: Brc1ccc(cc1)C(=O)/C(=C/c1ccccc1)O
• Title of publication: Room-Temperature Coupling/Decarboxylation Reaction of α-Oxocarboxylates with α-Bromoketones: Solvent-Controlled Regioselectivity for 1,2- and 1,3-Diketones.
• Authors of publication: He, Zhen; Qi, Xiaotian; She, Zhijie; Zhao, Yinsong; Li, Shiqing; Tang, Junbin; Gao, Ge; Lan, Yu; You, Jingsong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1403 - 1411
• a: 5.84776 ± 0.00016 Å
• b: 9.0048 ± 0.0002 Å
• c: 24.9796 ± 0.0005 Å
• α: 90°
• β: 92.069 ± 0.002°
• γ: 90°
• Cell volume: 1314.52 ± 0.05 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0585
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No