Information card for entry 4127816

Structure parameters

• Formula: C14 H17 B N2 O4
• Calculated formula: C14 H17 B N2 O4
• SMILES: [B@@H]1(=C2N(c3ccccc3N2C)C)[C@@H](CC(=O)O1)C(=O)OC.[B@H]1(=C2N(c3ccccc3N2C)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: 8.3105 ± 0.0004 Å
• b: 9.8008 ± 0.0005 Å
• c: 9.9682 ± 0.0005 Å
• α: 74.16 ± 0.004°
• β: 81.438 ± 0.004°
• γ: 70.283 ± 0.003°
• Cell volume: 733.83 ± 0.07 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.678
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No