Information card for entry 2213468
Chemical name |
Ethyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate |
Formula |
C15 H14 N4 O3 |
Calculated formula |
C15 H14 N4 O3 |
SMILES |
n1(ncc2c1ncn(c2=O)CC(=O)OCC)c1ccccc1 |
Title of publication |
Ethyl (4-oxo-1-phenyl-1,4-dihydro-5<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-5-yl)acetate |
Authors of publication |
Yathirajan, H. S.; Bindya, S.; Sarojini, B. K.; Narayana, B.; Bolte, Michael |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
5 |
Pages of publication |
o2718 - o2718 |
a |
7.5794 ± 0.0008 Å |
b |
11.1125 ± 0.0009 Å |
c |
16.9767 ± 0.0014 Å |
α |
90° |
β |
99.654 ± 0.008° |
γ |
90° |
Cell volume |
1409.6 ± 0.2 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0407 |
Residual factor for significantly intense reflections |
0.0327 |
Weighted residual factors for significantly intense reflections |
0.0847 |
Weighted residual factors for all reflections included in the refinement |
0.0891 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.024 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2213468.html