Information card for entry 7150056

Structure parameters

• Common name: 1-methyl-3-phenyl-7,8-dimethoxypyrazolo(3,4-c)isoquinoline, acetonitile solvate
• Chemical name: 1-methyl-3-phenyl-7,8-dimethoxypyrazolo[3,4-c]isoquinoline, acetonitile solvate
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: O(c1c(OC)cc2c(c1)c1c(nc2)n(nc1C)c1ccccc1)C.N#CC
• Title of publication: A versatile synthesis of pyrazolo[3,4-c]isoquinoline derivatives by reaction of 4-aryl-5-aminopyrazoles with aryl/heteroaryl aldehydes: the effect of the heterocycle on the reaction pathways.
• Authors of publication: Bogza, Sergei L.; Kobrakov, Konstantin I.; Malienko, Anna A.; Perepichka, Igor F.; Sujkov, Sergei Yu; Bryce, Martin R.; Lyubchik, Svetlana B.; Batsanov, Andrei S.; Bogdan, Natalya M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 932 - 940
• a: 7.086 ± 0.001 Å
• b: 10.791 ± 0.003 Å
• c: 12.85 ± 0.002 Å
• α: 104.16 ± 0.02°
• β: 105.87 ± 0.02°
• γ: 95.86 ± 0.01°
• Cell volume: 901.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No