Information card for entry 4130031

Structure parameters

• Formula: C21 H22 B O4.5
• Calculated formula: C21 H22 B O4.5
• SMILES: O1B(OC(C1(C)C)(C)C)c1c2ccccc2c(=O)oc1c1ccccc1.O
• Title of publication: Catalyst-Free Synthesis of Borylated Lactones from Esters via Electrophilic Oxyboration.
• Authors of publication: Faizi, Darius J.; Issaian, Adena; Davis, Ashlee J.; Blum, Suzanne A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2126 - 2129
• a: 19.7607 ± 0.0018 Å
• b: 10.0627 ± 0.0009 Å
• c: 20.2687 ± 0.0018 Å
• α: 90°
• β: 114.396 ± 0.0011°
• γ: 90°
• Cell volume: 3670.5 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No