Information card for entry 1503957

Structure parameters

• Formula: C20 H34 B N
• Calculated formula: C20 H34 B N
• SMILES: [NH2]([B]12CC3(C[C@H](C[C@H](C3)C1)C2)C)C12CC3CC(C1)CC(C2)C3
• Title of publication: Design of bicyclic and cage boron compounds based on allylboration of acetylenes with allyldichloroboranes.
• Authors of publication: Erdyakov, Sergey Yu; Ignatenko, Anatolii V.; Potapova, Tamara V.; Lyssenko, Konstantin A.; Gurskii, Mikhail E.; Bubnov, Yuri N.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2872 - 2875
• a: 11.2017 ± 0.0017 Å
• b: 13.174 ± 0.002 Å
• c: 13.299 ± 0.002 Å
• α: 66.3 ± 0.003°
• β: 79.906 ± 0.003°
• γ: 72.084 ± 0.003°
• Cell volume: 1706.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No