Information card for entry 7152761

Structure parameters

• Common name: 4-cyclopropyl-3-(3-trifluoromethylphenyl)-1H-isochromen-1-one
• Chemical name: 4-cyclopropyl-3-(3-trifluoromethylphenyl)-1H-isochromen-1-one
• Formula: C19 H13 F3 O2
• Calculated formula: C19 H13 F3 O2
• Title of publication: Ruthenium-catalyzed C-H/O-H and C-H/N-H bond functionalizations: oxidative annulations of cyclopropyl-substituted alkynes.
• Authors of publication: Deponti, Monica; Kozhushkov, Sergei I.; Yufit, Dmitry S.; Ackermann, Lutz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 142 - 148
• a: 13.3582 ± 0.0007 Å
• b: 14.6219 ± 0.0008 Å
• c: 7.6852 ± 0.0004 Å
• α: 90°
• β: 90.502 ± 0.002°
• γ: 90°
• Cell volume: 1501.03 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0881
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No