Information card for entry 7129591

Structure parameters

• Formula: C16 H20 B Cl N2 O3 Si
• Calculated formula: C16 H20 B Cl N2 O3 Si
• SMILES: Clc1ccc(c2noc3C(=C(C(O)C)B(Nc23)O)[Si](C)(C)C)cc1
• 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: 10.2669 ± 0.0003 Å
• b: 12.802 ± 0.0004 Å
• c: 14.8879 ± 0.0004 Å
• α: 65.941 ± 0.003°
• β: 89.968 ± 0.002°
• γ: 88.77 ± 0.002°
• Cell volume: 1786.34 ± 0.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No