Information card for entry 4127814

Structure parameters

• Formula: C33 H46 B Cl N2 O4
• Calculated formula: C33 H46 B Cl N2 O4
• SMILES: [B@@H](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([C@H](CC(=O)OC)C(=O)OC)Cl.[B@H](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([C@@H](CC(=O)OC)C(=O)OC)Cl
• 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: 10.1368 ± 0.0004 Å
• b: 16.7143 ± 0.0007 Å
• c: 39.9206 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6763.7 ± 0.5 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No