Information card for entry 2232613
Chemical name |
2-Amino-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carbonitrile |
Formula |
C9 H10 N2 S |
Calculated formula |
C9 H10 N2 S |
SMILES |
s1c2c(c(c1N)C#N)CCCC2 |
Title of publication |
2-Amino-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carbonitrile |
Authors of publication |
Silva, Willams L.; do Lima, Maria; Galdino, Suely L.; Pitta, Ivan R.; De Simone, Carlos A. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
12 |
Pages of publication |
o3161 |
a |
10.4274 ± 0.0003 Å |
b |
8.1487 ± 0.0003 Å |
c |
13.2342 ± 0.0004 Å |
α |
90° |
β |
126.937 ± 0.002° |
γ |
90° |
Cell volume |
898.81 ± 0.06 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 K |
Number of distinct elements |
4 |
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 |
0.0579 |
Residual factor for significantly intense reflections |
0.0454 |
Weighted residual factors for significantly intense reflections |
0.1246 |
Weighted residual factors for all reflections included in the refinement |
0.137 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.039 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2232613.html