Information card for entry 4033049

Structure parameters

• Formula: C15 H14 Br Cl O4
• Calculated formula: C15 H14 Br Cl O4
• SMILES: Brc1cc(c(c(c1)c1c(Cl)cc(OC)cc1OC)O)OC
• Title of publication: Lewis Acid-Mediated Site-Selective Synthesis of Oxygenated Biaryls from Methoxyphenols and Electron-Rich Arenes.
• Authors of publication: Sharma, Shivangi; Parumala, Santosh Kumar Reddy; Peddinti, Rama Krishna
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9367 - 9383
• a: 8.7526 ± 0.0004 Å
• b: 9.017 ± 0.0004 Å
• c: 19.8984 ± 0.0007 Å
• α: 90.101 ± 0.002°
• β: 90.003 ± 0.002°
• γ: 102.3 ± 0.002°
• Cell volume: 1534.37 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No