Information card for entry 4128628

Structure parameters

• Formula: C13 H15 B Cl2 N2 O
• Calculated formula: C13 H15 B Cl2 N2 O
• SMILES: [BH2](=C1N(C=CN1C)C)CC(=O)c1cc(Cl)c(Cl)cc1
• Title of publication: Facile Synthesis of α-N-Heterocyclic Carbene-Boryl Ketones from N-Heterocyclic Carbene-Boranes and Alkenyl Triflates.
• 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: 31
• Pages of publication: 12355 - 12361
• a: 31.3149 ± 0.0011 Å
• b: 5.1903 ± 0.0002 Å
• c: 22.4457 ± 0.0008 Å
• α: 90°
• β: 129.034 ± 0.002°
• γ: 90°
• Cell volume: 2833.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No