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Information card for entry 2015392
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Coordinates | 2015392.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 2-(4-Chlorophenyl)-8,8-dimethyl-5-phenyl-6,7,8,9- tetrahydropyrazolo[2,3-a]quinazolin-6-one |
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Formula | C24 H20 Cl N3 O |
Calculated formula | C24 H20 Cl N3 O |
SMILES | n1c(c2ccc(Cl)cc2)cc2nc(c3ccccc3)c3C(=O)CC(C)(C)Cc3n12 |
Title of publication | Four 2-aryl-8,8-dimethyl-6,7,8,9-tetrahydropyrazolo[2,3-<i>a</i>]quinazolin-6-ones: isolated molecules, hydrogen-bonded dimers, and π-stacked chains of hydrogen-bonded dimers |
Authors of publication | Cruz, Silvia; Quiroga, Jairo; de la Torre, José M.; Cobo, Justo; Low, John N.; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | o364 - o368 |
a | 7.6778 ± 0.0002 Å |
b | 8.1298 ± 0.0003 Å |
c | 16.6417 ± 0.0005 Å |
α | 89.08 ± 0.002° |
β | 85.123 ± 0.002° |
γ | 72.49 ± 0.002° |
Cell volume | 986.99 ± 0.05 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0928 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.1132 |
Weighted residual factors for all reflections included in the refinement | 0.1339 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2015392.html
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Users of the data should acknowledge the original authors of the
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