Information card for entry 4036765

Structure parameters

• Formula: C17 H13 Br O2
• Calculated formula: C17 H13 Br O2
• SMILES: Brc1cc(oc1c1ccc(OC)cc1)c1ccccc1
• Title of publication: Visible-Light Induced Direct Synthesis of Polysubstituted Furans from Cyclopropyl Ketones.
• Authors of publication: Feng, Liyan; Yan, Hang; Yang, Chao; Chen, Dafa; Xia, Wujiong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 16
• Pages of publication: 7008 - 7022
• a: 5.5202 ± 0.0002 Å
• b: 13.6425 ± 0.0005 Å
• c: 20.1076 ± 0.0009 Å
• α: 107.956 ± 0.004°
• β: 91.404 ± 0.004°
• γ: 90.12 ± 0.003°
• Cell volume: 1440.03 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No