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Information card for entry 2015393
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Coordinates | 2015393.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 2-(4-Methylphenyl)-8,8-dimethyl-6,7,8,9- tetrahydropyrazolo[2,3-a]quinazolin-6-one monohydrate |
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Formula | C19 H21 N3 O2 |
Calculated formula | C19 H21 N3 O2 |
SMILES | n1c(c2ccc(C)cc2)cc2ncc3C(=O)CC(C)(C)Cc3n12.O |
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 | 5.819 ± 0.0007 Å |
b | 10.464 ± 0.0013 Å |
c | 13.847 ± 0.002 Å |
α | 78.447 ± 0.012° |
β | 79.647 ± 0.009° |
γ | 84.882 ± 0.012° |
Cell volume | 811.37 ± 0.19 Å3 |
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 | 0.1809 |
Residual factor for significantly intense reflections | 0.0685 |
Weighted residual factors for significantly intense reflections | 0.1589 |
Weighted residual factors for all reflections included in the refinement | 0.2227 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/2015393.html
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