Information card for entry 4515555

Structure parameters

• Formula: C11 H17 B Cl N O
• Calculated formula: C11 H17 B Cl N O
• SMILES: Clc1ccc(C(=O)C[BH2][N](C)(C)C)cc1
• Title of publication: Gold-Catalyzed Oxidative Coupling of Terminal Alkynes and Borane Adducts: Efficient Synthesis of α-Boryl Ketones
• Authors of publication: Yang, Ji-Min; Zhao, Yu-Tao; Li, Zi-Qi; Gu, Xue-Song; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 7351
• a: 19.738 ± 0.004 Å
• b: 5.4134 ± 0.0011 Å
• c: 11.384 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1216.4 ± 0.4 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No