Information card for entry 7249246

Structure parameters

• Chemical name: 6,6-difluoro-4-(4-methoxyphenyl)-5-(p-tolyl)-2-(trifluoromethyl)-6H-1,3-oxazine
• Formula: C19 H14 F5 N O2
• Calculated formula: C19 H14 F5 N O2
• Title of publication: Transformation of 5-acylated <i>N</i>-fluoroalkyl-1,2,3-triazoles to trifluoromethylated ring-fused isoquinolines, 1,3-oxazines, and 1,3-oxazin-6-ones <i>via</i> ketenimines.
• Authors of publication: Janecký, Lukáš; Klepetářová, Blanka; Beier, Petr
• Journal of publication: RSC advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 26938 - 26942
• a: 18.7156 ± 0.0007 Å
• b: 8.5123 ± 0.0003 Å
• c: 21.5158 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3427.7 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9901
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No