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Information card for entry 4513896
Preview
Coordinates | 4513896.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4-(3,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-1H- pyrazolo[3,4-b]quinolin-1-yl)benzonitrile |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4513896.html
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Users of the data should acknowledge the original authors of the
structural data.