Information card for entry 2221581
Chemical name |
3-Isopropyl-2-<i>p</i>-tolyloxy-5,6,7,8-tetrahydro-1- benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
Formula |
C20 H22 N2 O2 S |
Calculated formula |
C20 H22 N2 O2 S |
SMILES |
Cc1ccc(cc1)Oc1nc2sc3c(c2c(=O)n1C(C)C)CCCC3 |
Title of publication |
3-Isopropyl-2-<i>p</i>-tolyloxy-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
Authors of publication |
Zeng, Xiao-Hua; Deng, Shou-Heng; Qu, Yong-Nian; Wang, Hong-Mei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
5 |
Pages of publication |
o1142 - o1143 |
a |
13.2367 ± 0.0007 Å |
b |
5.7493 ± 0.0003 Å |
c |
13.4306 ± 0.0007 Å |
α |
90° |
β |
115.858 ± 0.004° |
γ |
90° |
Cell volume |
919.76 ± 0.09 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.066 |
Residual factor for significantly intense reflections |
0.0565 |
Weighted residual factors for significantly intense reflections |
0.1347 |
Weighted residual factors for all reflections included in the refinement |
0.1406 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.006 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2221581.html