Information card for entry 7152762

Structure parameters

• Common name: 3-cyclopropyl-4-phenyl-1H-isochromen-1-one
• Chemical name: 3-cyclopropyl-4-phenyl-1H-isochromen-1-one
• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: O=c1oc(c(c2ccccc12)c1ccccc1)C1CC1
• 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: 8.5382 ± 0.0007 Å
• b: 9.1292 ± 0.0008 Å
• c: 35.608 ± 0.003 Å
• α: 87.43 ± 0.002°
• β: 86.668 ± 0.002°
• γ: 75.652 ± 0.002°
• Cell volume: 2683.1 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• 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