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Information card for entry 2016898
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Coordinates | 2016898.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 2-Methyl-4-oxo-3H,5H-6-imidazo[3,4-b]-[1,2,4]triazepinecarbonitrile |
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Formula | C8 H7 N5 O |
Calculated formula | C8 H7 N5 O |
SMILES | CC1=Nn2cnc(c2NC(=O)C1)C#N |
Title of publication | 2-Methyl-4-oxo-3<i>H</i>,5<i>H</i>-6-imidazo[3,4-<i>b</i>][1,2,4]triazepinecarbonitrile: condensation product of a β-keto ester with 1,5-diamino-4-imidazolecarbonitrile under basic conditions |
Authors of publication | Booth, B. L.; Pritchard, R. G.; Freitas, A. P.; Proença, M. F. J. R. P. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1993 |
Journal volume | 49 |
Journal issue | 9 |
Pages of publication | 1693 - 1694 |
a | 12.314 ± 0.004 Å |
b | 10.274 ± 0.003 Å |
c | 14.422 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1824.6 ± 0.9 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.0425 |
Goodness-of-fit parameter for significantly intense reflections | 1.148 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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