Information card for entry 7152760

Structure parameters

• Common name: 4-cyclopropyl-3-phenyl-1H-isochromen-1-one
• Chemical name: 4-cyclopropyl-3-phenyl-1H-isochromen-1-one
• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: o1c(c(c2c(c1=O)cccc2)C1CC1)c1ccccc1
• 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: 21.7506 ± 0.0012 Å
• b: 10.3408 ± 0.0006 Å
• c: 14.2419 ± 0.0008 Å
• α: 90°
• β: 124.719 ± 0.001°
• γ: 90°
• Cell volume: 2632.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• 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: No
• Has Fobs: No