Information card for entry 2212500
Chemical name |
6-Hydroxy-1-(4-hydroxybenzyl)-7-methoxy-2,2-dimethyl-1,2,3,4- tetrahydroisoquinolinium thiocyanate |
Formula |
C20 H24 N2 O3 S |
Calculated formula |
C20 H24 N2 O3 S |
SMILES |
c1c(ccc(O)c1)CC1[N+](CCc2cc(c(cc12)OC)O)(C)C.[S-]C#N |
Title of publication |
6-Hydroxy-1-(4-hydroxybenzyl)-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolinium thiocyanate |
Authors of publication |
Yang, Jian; Zhao, Wei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
3 |
Pages of publication |
o1262 - o1263 |
a |
13.8059 ± 0.0018 Å |
b |
9.7744 ± 0.0013 Å |
c |
14.1049 ± 0.0018 Å |
α |
90° |
β |
104.938 ± 0.002° |
γ |
90° |
Cell volume |
1839.1 ± 0.4 Å3 |
Cell temperature |
273 ± 2 K |
Ambient diffraction temperature |
273 ± 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 |
0.0381 |
Residual factor for significantly intense reflections |
0.0329 |
Weighted residual factors for significantly intense reflections |
0.0817 |
Weighted residual factors for all reflections included in the refinement |
0.0853 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.954 |
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/2212500.html