Information card for entry 2205797
Chemical name |
4-(o-Methoxyphenyl)-1,3,4,4a,5,6,7,8a-octahydro-2H-pyrano[2,3-d]pyrimidin- 2-thione |
Formula |
C14 H18 N2 O2 S |
Calculated formula |
C14 H18 N2 O2 S |
SMILES |
S=C1N[C@H]2OCCC[C@H]2[C@@H](N1)c1c(OC)cccc1.S=C1N[C@@H]2OCCC[C@@H]2[C@H](N1)c1c(OC)cccc1 |
Title of publication |
4-(<i>o</i>-Methoxyphenyl)-1,3,4,4a,5,6,7,8a-octahydro-2<i>H</i>-pyrano[2,3-<i>d</i>]pyrimidine-2-thione |
Authors of publication |
Lei Yan; Yu-Lin Zhu; Yuan-Jiang Pan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
5 |
Pages of publication |
o1228 - o1230 |
a |
8.5277 ± 0.0008 Å |
b |
14.2285 ± 0.0013 Å |
c |
11.5972 ± 0.0011 Å |
α |
90° |
β |
93.59 ± 0.002° |
γ |
90° |
Cell volume |
1404.4 ± 0.2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0378 |
Residual factor for significantly intense reflections |
0.0303 |
Weighted residual factors for significantly intense reflections |
0.0901 |
Weighted residual factors for all reflections included in the refinement |
0.0931 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.123 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2205797.html