Information card for entry 4125486

Structure parameters

• Formula: C34 H32 O4
• Calculated formula: C34 H32 O4
• SMILES: O(C12c3ccc(cc3)C3(OC)C=CC(OC)(c4ccc(c5ccc(C(OC)(C=C1)C=C2)cc5)cc4)C=C3)C
• 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: 36.947 ± 0.0018 Å
• b: 9.7771 ± 0.0005 Å
• c: 38.2483 ± 0.0018 Å
• α: 90°
• β: 111.093 ± 0.002°
• γ: 90°
• Cell volume: 12890.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No