Information card for entry 7152764

Structure parameters

• Common name: 4-cyclopropyl-2-methyl-3-(n-propyl)-isoquinolin-1(2H)-one
• Chemical name: 4-cyclopropyl-2-methyl-3-(n-propyl)-isoquinolin-1(2H)-one
• Formula: C16 H19 N O
• Calculated formula: C16 H19 N O
• SMILES: O=c1n(c(c(c2c1cccc2)C1CC1)CCC)C
• 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: 7.9056 ± 0.0004 Å
• b: 8.8734 ± 0.0005 Å
• c: 9.7298 ± 0.0005 Å
• α: 96.304 ± 0.002°
• β: 100.043 ± 0.002°
• γ: 108.11 ± 0.002°
• Cell volume: 628.9 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No