Information card for entry 4125452

Structure parameters

• Formula: C23 H29 B O3
• Calculated formula: C23 H29 B O3
• SMILES: O1C(C(OB1[C@@H]1[C@@H]([C@H]1c1ccccc1)COCc1ccccc1)(C)C)(C)C.O1C(C(OB1[C@H]1[C@H]([C@@H]1c1ccccc1)COCc1ccccc1)(C)C)(C)C
• Title of publication: Diastereoselective Borocyclopropanation of Allylic Ethers Using a Boromethylzinc Carbenoid.
• Authors of publication: Benoit, Guillaume; Charette, André B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 4
• Pages of publication: 1364 - 1367
• a: 10.6749 ± 0.0006 Å
• b: 8.3751 ± 0.0005 Å
• c: 23.18 ± 0.0013 Å
• α: 90°
• β: 100.208 ± 0.002°
• γ: 90°
• Cell volume: 2039.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0342
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No