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Information card for entry 2012746
Preview
| Coordinates | 2012746.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 4-Oxo-4,5-dihydropyrazolo[3,4-d]pyrimidine |
|---|---|
| Chemical name | 6-methylsulfanyl-1-(3-phenylpropyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine- 4-one |
| Formula | C15 H16 N4 O S |
| Calculated formula | C15 H16 N4 O S |
| SMILES | n1(ncc2c(=O)[nH]c(nc12)SC)CCCc1ccccc1 |
| Title of publication | A dimeric layered structure of a 4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine compound |
| Authors of publication | Avasthi, Kamlakar; Rawat, Diwan S.; Sarkhel, Sanjay; Maulik, Prakas R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 6 |
| Pages of publication | o325 - o327 |
| a | 9.4742 ± 0.0008 Å |
| b | 19.287 ± 0.001 Å |
| c | 33.032 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6035.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.19 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.523 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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