Information card for entry 1547103

Structure parameters

• Formula: C18 H24 B N3 O2
• Calculated formula: C18 H24 B N3 O2
• SMILES: [BH2](=C1N(C=CN1C)C)C(C(=O)OC)Cc1cn(c2c1cccc2)C
• Title of publication: N-Heterocyclic Carbene Boryl Iodides Catalyze Insertion Reactions of N-Heterocyclic Carbene Boranes and Diazoesters.
• Authors of publication: Allen, Thomas H.; Kawamoto, Takuji; Gardner, Sean; Geib, Steven J.; Curran, Dennis P.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3680 - 3683
• a: 7.742 ± 0.0002 Å
• b: 10.5041 ± 0.0003 Å
• c: 11.1422 ± 0.0003 Å
• α: 97.83 ± 0.002°
• β: 94.56 ± 0.002°
• γ: 103.792 ± 0.002°
• Cell volume: 865.86 ± 0.04 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: 0.0445
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.721
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No