Information card for entry 7249248

Structure parameters

• Chemical name: 5-phenyl-4-(thiophen-2-yl)-2-(trifluoromethyl)-6H-1,3-oxazin-6-one
• Formula: C15 H8 F3 N O2 S
• Calculated formula: C15 H8 F3 N O2 S
• 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: 11.2617 ± 0.0004 Å
• b: 14.3039 ± 0.0005 Å
• c: 9.125 ± 0.0003 Å
• α: 90°
• β: 109.16 ± 0.0011°
• γ: 90°
• Cell volume: 1388.48 ± 0.08 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9336
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No