Information card for entry 2233441
Common name |
Lysergol monohydrate |
Chemical name |
(7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3,2-<i>fg</i>]quinoline-9-yl)methanol monohydrate |
Formula |
C16 H20 N2 O2 |
Calculated formula |
C16 H20 N2 O2 |
SMILES |
OC[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(C2=C1)ccc4)C.O |
Title of publication |
Lysergol monohydrate |
Authors of publication |
Merkel, Stefan; Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
2 |
Pages of publication |
o523 |
a |
7.6234 ± 0.0012 Å |
b |
12.3803 ± 0.0019 Å |
c |
15.877 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1498.5 ± 0.4 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.1041 |
Residual factor for significantly intense reflections |
0.0361 |
Weighted residual factors for significantly intense reflections |
0.0445 |
Weighted residual factors for all reflections included in the refinement |
0.0515 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.791 |
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/2233441.html