Information card for entry 4125484

Structure parameters

• Formula: C55 H60 O5
• Calculated formula: C46 H40 O4
• SMILES: c12ccc(cc1)C1(C=CC(C=C1)(OC)c1ccc(cc1)c1ccc(c3ccc(c4ccc(C5(C=CC2(C=C5)OC)OC)cc4)cc3)cc1)OC
• Title of publication: An Operationally Simple and Mild Oxidative Homocoupling of Aryl Boronic Esters To Access Conformationally Constrained Macrocycles.
• Authors of publication: Darzi, Evan R.; White, Brittany M.; Loventhal, Lance K.; Zakharov, Lev N.; Jasti, Ramesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3106 - 3114
• a: 25.4957 ± 0.0012 Å
• b: 25.4957 ± 0.0012 Å
• c: 6.2727 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3531.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No