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Information card for entry 2002918
Preview
| Coordinates | 2002918.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate |
|---|---|
| Formula | C6 H8 N6 O5 |
| Calculated formula | C6 H8 N6 O5 |
| SMILES | O=c1n2nc(N)c(N(=O)=O)c2[nH]c(O)c1N.O |
| Title of publication | Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data |
| Authors of publication | Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 4 |
| Pages of publication | 554 - 562 |
| a | 17.576 ± 0.003 Å |
| b | 10.9 ± 0.002 Å |
| c | 4.6738 ± 0.0006 Å |
| α | 90 ± 0.0001° |
| β | 92.867 ± 0.008° |
| γ | 90 ± 0.0001° |
| Cell volume | 894.3 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 |
| Goodness-of-fit parameter for all reflections | 1.75 |
| Diffraction radiation wavelength | 0.95044 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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