Information card for entry 1542350

Structure parameters

• Formula: C21 H24 B N
• Calculated formula: C21 H24 B N
• SMILES: [B]12([n]3c(C=C1c1ccccc1)cccc3)C1CCCC2CCC1
• Title of publication: Pyridyl Directed Catalyst-Free trans-Hydroboration of Internal Alkynes.
• Authors of publication: Yuan, Kang; Suzuki, Naoya; Mellerup, Soren K.; Wang, Xiang; Yamaguchi, Shigehiro; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 720 - 723
• a: 7.5492 ± 0.0003 Å
• b: 15.7188 ± 0.0008 Å
• c: 13.8319 ± 0.0007 Å
• α: 90°
• β: 95.749 ± 0.004°
• γ: 90°
• Cell volume: 1633.1 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No