Information card for entry 7224365

Structure parameters

• Formula: C23 H20 N2 O2
• Calculated formula: C23 H20 N2 O2
• SMILES: o1nc(c(c1c1ccccc1NC)c1ccccc1)c1ccc(OC)cc1
• Title of publication: Synthesis of 3,4,5-trisubstituted isoxazoles via 1,3-dipolar cycloaddition/SO2 extrusion of benzoisothiazole-2,2-dioxide-3-ylidenes with nitrile oxides
• Authors of publication: Cao, Guorui; Wang, Yu; Cui, Tao; Huang, Longjiang; Teng, Dawei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.184 ± 0.002 Å
• b: 9.236 ± 0.004 Å
• c: 16.222 ± 0.007 Å
• α: 89.408 ± 0.015°
• β: 86.301 ± 0.013°
• γ: 82.719 ± 0.012°
• Cell volume: 917.1 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No