Information card for entry 7156068

Structure parameters

• Chemical name: (Z)-4-((2,4-dimethoxypyrimidin-5-yl)(phenyl)methylene)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
• Formula: C23 H21 N3 O3
• Calculated formula: C23 H21 N3 O3
• SMILES: O(c1nc(OC)ncc1C(=C1\c2c(C(=O)N(C1)C)cccc2)\c1ccccc1)C
• Title of publication: Palladium-catalysed stereoselective synthesis of 4-(diarylmethylidene)-3,4-dihydroisoquinolin-1(2H)-ones: expedient access to 4-substituted isoquinolin-1(2H)-ones and isoquinolines.
• Authors of publication: Mondal, Amrita; Kundu, Priyanka; Jash, Moumita; Chowdhury, Chinmay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 963 - 980
• a: 12.091 ± 0.004 Å
• b: 12.635 ± 0.005 Å
• c: 25.986 ± 0.01 Å
• α: 90°
• β: 92.324 ± 0.014°
• γ: 90°
• Cell volume: 3967 ± 3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No