Information card for entry 7150055

Structure parameters

• Common name: 1-Methyl-3-phenyl-5-(thienyl-2)-7,8- dimethoxypyrazolo(3,4)isoquinoline
• Chemical name: 1-Methyl-3-phenyl-5-(thienyl-2)-7,8-dimethoxypyrazolo[3,4]isoquinoline
• Formula: C23 H19 N3 O2 S
• Calculated formula: C23 H19 N3 O2 S
• SMILES: s1c(c2nc3n(nc(c3c3c2cc(OC)c(OC)c3)C)c2ccccc2)ccc1
• 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: 22.845 ± 0.004 Å
• b: 11.858 ± 0.002 Å
• c: 7.188 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No