Information card for entry 2230210
Chemical name |
16-isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene- 5,13,14-trimethanol ethanol monosolvate |
Formula |
C26 H46 O4 |
Calculated formula |
C26 H46 O4 |
SMILES |
OC[C@@]1(CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H]([C@H]([C@H]1CO)CO)C(=C3)C(C)C)C)C.OCC |
Title of publication |
16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene-5,13,14-trimethanol ethanol monosolvate |
Authors of publication |
Li, Jian; Rao, Xiao-ping; Shang, Shi-bin; Gao, Yan-qing |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
5 |
Pages of publication |
o1076 |
a |
9.144 ± 0.0018 Å |
b |
9.657 ± 0.0019 Å |
c |
28.073 ± 0.006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2478.9 ± 0.9 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.1053 |
Residual factor for significantly intense reflections |
0.0632 |
Weighted residual factors for significantly intense reflections |
0.1542 |
Weighted residual factors for all reflections included in the refinement |
0.1801 |
Goodness-of-fit parameter for all reflections included in the refinement |
1 |
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/2230210.html