Information card for entry 4125720

Structure parameters

• Formula: C7 H13 B I2 O2
• Calculated formula: C7 H13 B I2 O2
• SMILES: IC(I)B1OC(C(O1)(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: 6.8628 ± 0.0007 Å
• b: 19.7443 ± 0.0019 Å
• c: 9.1054 ± 0.0008 Å
• α: 90°
• β: 111.017 ± 0.003°
• γ: 90°
• Cell volume: 1151.71 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.488
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No