Information card for entry 7158618

Structure parameters

• Formula: C17 H23 B Cl3 N O3
• Calculated formula: C17 H23 B Cl3 N O3
• SMILES: O1C(C(O[B]21[O]=C(C=C2Cc1ccccc1)N)(C)C)(C)C.ClC(Cl)Cl
• Title of publication: Regio- and stereoselective copper-catalyzed α,β-protoboration of allenoates: access to <i>Z</i>-β,γ-unsaturated β-boryl esters.
• Authors of publication: Szwetkowski, Connor; Slebodnick, Carla; Santos, Webster L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 16
• Pages of publication: 3287 - 3291
• a: 8.8732 ± 0.0003 Å
• b: 23.4482 ± 0.0005 Å
• c: 10.733 ± 0.0003 Å
• α: 90°
• β: 109.856 ± 0.003°
• γ: 90°
• Cell volume: 2100.35 ± 0.11 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No