Information card for entry 7249247

Structure parameters

• Chemical name: 2-fluoro-8-methoxy-2-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-cyclopenta[c]isoquinolin-1-one
• Formula: C15 H11 F4 N O2
• Calculated formula: C15 H11 F4 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: 4.8502 ± 0.0002 Å
• b: 10.1006 ± 0.0003 Å
• c: 14.4402 ± 0.0005 Å
• α: 109.303 ± 0.0012°
• β: 97.3122 ± 0.0013°
• γ: 95.91 ± 0.0013°
• Cell volume: 654.23 ± 0.04 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No