Information card for entry 4033191

Structure parameters

• Formula: C20 H22 B N3
• Calculated formula: C20 H22 B N3
• SMILES: [B@@H](=C1N(C=CN1C)C)(C#N)c1c2CCCCc2cc2ccccc12
• Title of publication: N-Heterocyclic Carbene Boranes are Hydrogen Donors in Masamune-Bergman Reactions of Benzo[3,4]cyclodec-3-ene-1,5-diynes.
• Authors of publication: Watanabe, Takashi; Geib, Steven J.; Curran, Dennis P.; Taniguchi, Tsuyoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13034 - 13042
• a: 8.1392 ± 0.0005 Å
• b: 12.5325 ± 0.0008 Å
• c: 17.0339 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1737.5 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No