Information card for entry 2234942
Chemical name |
3-(Prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one |
Formula |
C11 H10 N2 O S |
Calculated formula |
C11 H10 N2 O S |
SMILES |
S=C1Nc2c(C(=O)N1CC=C)cccc2 |
Title of publication |
3-(Prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one |
Authors of publication |
Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
6 |
Pages of publication |
o1810 |
a |
8.9823 ± 0.0003 Å |
b |
13.7271 ± 0.0003 Å |
c |
8.3137 ± 0.0002 Å |
α |
90° |
β |
92.882 ± 0.003° |
γ |
90° |
Cell volume |
1023.79 ± 0.05 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 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 |
0.0422 |
Residual factor for significantly intense reflections |
0.0365 |
Weighted residual factors for significantly intense reflections |
0.1007 |
Weighted residual factors for all reflections included in the refinement |
0.1075 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.062 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2234942.html