Information card for entry 2012746
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 |
Yes |
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