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Information card for entry 1519859
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Coordinates | 1519859.cif |
---|
Formula | C7 H8 N4 O2 |
---|---|
Calculated formula | C7 H8 N4 O2 |
SMILES | O=C1NC(=O)Cc2nn(c(N)c12)C |
Title of publication | 3-Amino-2-methyl-2,7-dihydro-pyrazolo[4,3-c]pyridine-4,6-dione |
Authors of publication | McDonald, E.; Horton, Peter N.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2007 |
Pages of publication | 290 |
a | 7.8088 ± 0.0004 Å |
b | 7.3343 ± 0.0002 Å |
c | 13.411 ± 0.0007 Å |
α | 90° |
β | 104.984 ± 0.002° |
γ | 90° |
Cell volume | 741.96 ± 0.06 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0799 |
Residual factor for significantly intense reflections | 0.0608 |
Weighted residual factors for significantly intense reflections | 0.1167 |
Weighted residual factors for all reflections included in the refinement | 0.1287 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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