Information card for entry 4127820

Structure parameters

• Formula: C14 H23 B N2 O4
• Calculated formula: C14 H23 B N2 O4
• SMILES: [B@@H]1(OC(=O)C[C@@H]1C(=O)OC)=C1N(C=CN1C(C)C)C(C)C.[B@H]1(OC(=O)C[C@H]1C(=O)OC)=C1N(C=CN1C(C)C)C(C)C
• 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: 17.9193 ± 0.0014 Å
• b: 6.1437 ± 0.0004 Å
• c: 14.5047 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.8 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.462
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No