Information card for entry 7134470

Structure parameters

• Chemical name: 1-(Di(adamantan-1-yl)phosphaneyl)-3-isopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Formula: C37 H53 B N O2 P
• Calculated formula: C37 H53 B N O2 P
• Title of publication: Dispersion-controlled C6-selective C–H borylation of indoles
• Authors of publication: Zheng, Tianyu; Jiang, Hao; Ma, Jiawei; Chen, Haochi; Shi, Zhuangzhi; Liang, Yong
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 45
• Pages of publication: 8208 - 8211
• a: 13.0888 ± 0.0007 Å
• b: 12.8677 ± 0.0006 Å
• c: 20.7793 ± 0.0011 Å
• α: 90°
• β: 108.194 ± 0.002°
• γ: 90°
• Cell volume: 3324.7 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No