Information card for entry 4131516

Structure parameters

• Formula: C19 H16 B Cl O2
• Calculated formula: C19 H16 B Cl O2
• SMILES: Clc1ccc(C2B(OC(C=2C#Cc2ccccc2)(C)C)O)cc1
• Title of publication: Transition Metal-Free trans-Selective Alkynylboration of Alkynes.
• Authors of publication: Nogami, Marina; Hirano, Keiichi; Kanai, Misae; Wang, Chao; Saito, Tatsuo; Miyamoto, Kazunori; Muranaka, Atsuya; Uchiyama, Masanobu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12358 - 12361
• a: 5.64157 ± 0.00013 Å
• b: 17.0712 ± 0.0003 Å
• c: 17.5424 ± 0.0005 Å
• α: 90°
• β: 90.6571 ± 0.0015°
• γ: 90°
• Cell volume: 1689.37 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No