Information card for entry 4125485

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: O(c1c2cc(cc1)CCC(=O)CCCCc1ccc(OC)c2c1)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: 10.4271 ± 0.0004 Å
• b: 14.8854 ± 0.0005 Å
• c: 12.0952 ± 0.0004 Å
• α: 90°
• β: 113.424 ± 0.002°
• γ: 90°
• Cell volume: 1722.6 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.124
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.2954
• Weighted residual factors for all reflections included in the refinement: 0.3146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No