Information card for entry 2229768
Chemical name |
6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole- 5-carbonitrile |
Formula |
C15 H14 N4 O |
Calculated formula |
C15 H14 N4 O |
SMILES |
O1C(=C(C(c2c1n[nH]c2C)(c1ccccc1)C)C#N)N |
Title of publication |
6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile |
Authors of publication |
Topno, Nishith Saurav; Kumaravel, Kandhasamy; Kannan, M.; Vasuki, Gnanasambandam; Krishna, R. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o956 |
a |
6.682 ± 0.005 Å |
b |
9.347 ± 0.005 Å |
c |
11.078 ± 0.005 Å |
α |
99.213 ± 0.005° |
β |
102.74 ± 0.005° |
γ |
97.767 ± 0.005° |
Cell volume |
655.6 ± 0.7 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0955 |
Residual factor for significantly intense reflections |
0.0569 |
Weighted residual factors for significantly intense reflections |
0.1462 |
Weighted residual factors for all reflections included in the refinement |
0.173 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.985 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2229768.html