Information card for entry 7129590

Structure parameters

• Formula: C16 H18 B Cl N2 O2 Si
• Calculated formula: C16 H18 B Cl N2 O2 Si
• Title of publication: Synthesis of isoxazoloazaborines via gold(i)-catalyzed propargyl aza-Claisen rearrangement/borylative cyclization cascade
• Authors of publication: Tsuda, Masato; Morita, Taiki; Nakamura, Hiroyuki
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.0522 ± 0.0006 Å
• b: 12.594 ± 0.0004 Å
• c: 10.8967 ± 0.0004 Å
• α: 90°
• β: 108.75 ± 0.004°
• γ: 90°
• Cell volume: 1696.13 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No