Information card for entry 4513896

Structure parameters

• Common name: 4-(3,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-1H- pyrazolo[3,4-b]quinolin-1-yl)benzonitrile
• Chemical name: 4-(3,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-1H- pyrazolo[3,4-b]quinolin-1-yl)benzonitrile
• Formula: C20 H18 N4 O
• Calculated formula: C20 H18 N4 O
• SMILES: c12CC(CC(=O)c1cc1c(C)nn(c1n2)c1ccc(cc1)C#N)(C)C
• Title of publication: Multicomponent Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Novel Spiro-Tethered Pyrazolo[3,4-b]quinoline Hybrid Heterocycles.
• Authors of publication: Sumesh, Remani Vasudevan; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Arumugam, Natarajan; Athimoolam, S.; Jeya Yasmi Prabha, E. Arockia; Kumar, Raju Ranjith
• Journal of publication: ACS combinatorial science
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 262 - 270
• a: 8.829 ± 0.0009 Å
• b: 9.7497 ± 0.001 Å
• c: 11.1413 ± 0.0012 Å
• α: 80.054 ± 0.002°
• β: 72.419 ± 0.002°
• γ: 72.098 ± 0.002°
• Cell volume: 866.6 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No