Information card for entry 2205025
Chemical name |
(8E)-8-benzylidene-3,4,5,6,7,8-hexahydro-4-phenylquinazoline-2(1H)-thione |
Formula |
C21 H20 N2 S |
Calculated formula |
C21 H20 N2 S |
SMILES |
S=C1NC(c2ccccc2)C2=C(N1)/C(=C/c1ccccc1)CCC2 |
Title of publication |
(8<i>E</i>)-8-Benzylidene-3,4,5,6,7,8-hexahydro-4-phenylquinazoline-2(1<i>H</i>)-thione |
Authors of publication |
Zhang, Xiu-Ling; Liang, Zu-Pei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
2 |
Pages of publication |
o217 - o219 |
a |
10.472 ± 0.003 Å |
b |
13.526 ± 0.004 Å |
c |
14.963 ± 0.005 Å |
α |
113.44 ± 0.005° |
β |
100.681 ± 0.006° |
γ |
104.926 ± 0.006° |
Cell volume |
1777.1 ± 1 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 |
0.1142 |
Residual factor for significantly intense reflections |
0.0479 |
Weighted residual factors for all reflections included in the refinement |
0.129 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.002 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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