Information card for entry 4117528

Structure parameters

• Formula: C18 H21 Br O4
• Calculated formula: C18 H21 Br O4
• SMILES: C1(C(=O)C(=C(C(=C1)C)C)Br)(C)c1c(cc(c(c1)OC)OC)OC
• Title of publication: Efficient Anodic and Direct Phenol-Arene C,C Cross-Coupling: The Benign Role of Water or Methanol
• Authors of publication: Axel Kirste; Bernd Elsler; Gregor Schnakenburg; Siegfried R. Waldvogel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3571 - 3576
• a: 11.075 ± 0.002 Å
• b: 12.387 ± 0.003 Å
• c: 12.712 ± 0.003 Å
• α: 90°
• β: 103.418 ± 0.005°
• γ: 90°
• Cell volume: 1696.3 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No