Information card for entry 2230369
Chemical name |
2-(2-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile |
Formula |
C16 H13 I N2 |
Calculated formula |
C16 H13 I N2 |
SMILES |
c12ccccc1C(C#N)N(CC2)c1c(cccc1)I |
Title of publication |
2-(2-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile |
Authors of publication |
Ma, Yanni; Sun, Yifang; Zheng, Feng; Sun, Wenwen; Zhou, Le |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
6 |
Pages of publication |
o1484 |
a |
11.7607 ± 0.0012 Å |
b |
8.4473 ± 0.0009 Å |
c |
15.2601 ± 0.0015 Å |
α |
90° |
β |
107.662 ± 0.001° |
γ |
90° |
Cell volume |
1444.6 ± 0.3 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.04 |
Residual factor for significantly intense reflections |
0.0347 |
Weighted residual factors for significantly intense reflections |
0.0962 |
Weighted residual factors for all reflections included in the refinement |
0.1014 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.015 |
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/2230369.html