Information card for entry 4127818

Structure parameters

• Formula: C32 H43 B N2 O4
• Calculated formula: C32 H43 B N2 O4
• SMILES: [B@H]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C@@H](CC(=O)O1)C(=O)OC.[B@@H]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C@H](CC(=O)O1)C(=O)OC
• Title of publication: Ring-Opening Reactions of NHC-Boriranes with In Situ Generated HCl: Synthesis of a New Class of NHC-Boralactones.
• Authors of publication: Dai, Wen; Geib, Steven J.; Curran, Dennis P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3623 - 3629
• a: 10.2645 ± 0.0004 Å
• b: 15.635 ± 0.0006 Å
• c: 19.4355 ± 0.0008 Å
• α: 90°
• β: 101.166 ± 0.002°
• γ: 90°
• Cell volume: 3060.1 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.414
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No