Information card for entry 1576250

Structure parameters

• Chemical name: 3-methyl-7-propyl-8-(trifluoromethyl)-3,7-dihydro-1/H/-purine-2,6-dione
• Formula: C10 H11 F3 N4 O2
• Calculated formula: C10 H11 F3 N4 O2
• Title of publication: Photochemical Cu(III)-mediated trifluoromethylation of (hetero)arenes and biomolecules
• Authors of publication: Pospisil, Petr; Motornov, Vladimir; Michal, Ondřej; Wohlrábová, Lucie; Boháčová, Soňa; Slanina, Tomáš; Tarábek, Ján; Klepetářová, Blanka; Beier, Petr
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 9.6718 ± 0.0002 Å
• b: 7.81519 ± 0.00014 Å
• c: 15.5844 ± 0.0004 Å
• α: 90°
• β: 98.285 ± 0.002°
• γ: 90°
• Cell volume: 1165.68 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1326
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9849
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No