Information card for entry 2237794
Chemical name |
5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate |
Formula |
C17 H16 N2 O2 S |
Calculated formula |
C17 H16 N2 O2 S |
SMILES |
N#Cc1ccccc1CN1CCc2c(C1)cc(s2)OC(=O)C |
Title of publication |
5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate |
Authors of publication |
Xie, Xiao-Shuai; Mu, Shuai; Liu, Ying; Liu, Deng-Ke |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
5 |
Pages of publication |
o713 |
a |
14.174 ± 0.003 Å |
b |
5.9321 ± 0.0012 Å |
c |
18.796 ± 0.004 Å |
α |
90° |
β |
99.06 ± 0.03° |
γ |
90° |
Cell volume |
1560.7 ± 0.6 Å3 |
Cell temperature |
113 ± 2 K |
Ambient diffraction temperature |
113 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0388 |
Residual factor for significantly intense reflections |
0.0375 |
Weighted residual factors for significantly intense reflections |
0.0972 |
Weighted residual factors for all reflections included in the refinement |
0.0984 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.075 |
Diffraction radiation wavelength |
1.54187 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2237794.html