Information card for entry 2212850
Chemical name |
(1S,2S)-2-[(3R,4S)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin- 2-yl]cyclohexanol |
Formula |
C22 H27 N O |
Calculated formula |
C22 H27 N O |
SMILES |
C1N([C@@H]([C@H](c2ccccc12)c1ccccc1)C)[C@H]1CCCC[C@@H]1O |
Title of publication |
(1<i>S</i>,2<i>S</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]cyclohexanol |
Authors of publication |
Ben Ali, Karim; Chiaroni, Angèle; Bohe, Luis |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
4 |
Pages of publication |
o1719 - o1720 |
a |
7.06 ± 0.004 Å |
b |
11.282 ± 0.006 Å |
c |
22.982 ± 0.008 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1830.5 ± 1.6 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0652 |
Residual factor for significantly intense reflections |
0.0465 |
Weighted residual factors for significantly intense reflections |
0.1101 |
Weighted residual factors for all reflections included in the refinement |
0.1192 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.172 |
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/2212850.html