Information card for entry 2232704
Chemical name |
(4<i>R</i>*,4a<i>S</i>*,4b<i>S</i>*,5<i>R</i>*,10a<i>R</i>*)-4-Hydroxy-4a,5-\ dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthren-1-one |
Formula |
C19 H28 O2 |
Calculated formula |
C19 H28 O2 |
SMILES |
[C@@H]12[C@@]3([C@@H](C=C(C(=O)[C@@H]3CC=C1CCC[C@H]2C)C(C)C)O)C |
Title of publication |
(4<i>R</i>*,4a<i>S</i>*,4b<i>S</i>*,5<i>R</i>*,10a<i>R</i>*)-4-Hydroxy-4a,5-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthren-1-one |
Authors of publication |
Caracelli, Ignez; Zukerman-Schpector, Julio; Machado, André T. Lousada; Brocksom, Timothy J.; Ferreira, M. Lúcia; Tiekink, Edward R. T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
12 |
Pages of publication |
o3338 |
a |
6.5507 ± 0.0009 Å |
b |
11.733 ± 0.001 Å |
c |
22.338 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1716.9 ± 0.4 Å3 |
Cell temperature |
290 ± 2 K |
Ambient diffraction temperature |
290 ± 2 K |
Number of distinct elements |
3 |
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 |
0.1028 |
Residual factor for significantly intense reflections |
0.0372 |
Weighted residual factors for significantly intense reflections |
0.0958 |
Weighted residual factors for all reflections included in the refinement |
0.1219 |
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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The link is:
https://www.crystallography.net/2232704.html