Information card for entry 2015578
Chemical name |
(E)-2-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile |
Formula |
C16 H15 N O3 S |
Calculated formula |
C16 H15 N O3 S |
SMILES |
s1cccc1/C(=C/c1cc(OC)c(OC)c(OC)c1)C#N |
Title of publication |
Three substituted (<i>E</i>)-3-aryl-2-(thienyl)acrylonitriles: isolated molecules, simple hydrogen-bonded chains and hydrogen-bonded sheets |
Authors of publication |
Cobo, Debora; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
9 |
Pages of publication |
o550 - o553 |
a |
22.5423 ± 0.0006 Å |
b |
8.4647 ± 0.0003 Å |
c |
7.4243 ± 0.0002 Å |
α |
90° |
β |
91.51 ± 0.002° |
γ |
90° |
Cell volume |
1416.17 ± 0.07 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
5 |
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 |
0.0558 |
Residual factor for significantly intense reflections |
0.0382 |
Weighted residual factors for significantly intense reflections |
0.1046 |
Weighted residual factors for all reflections included in the refinement |
0.1128 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.124 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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