Information card for entry 2222207
Chemical name |
16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene- 5,14-dicarboxylic acid ethanol hemisolvate |
Formula |
C24 H37 O4.5 |
Calculated formula |
C24 H37 O4.5 |
SMILES |
OC(=O)[C@@H]1C[C@H]2C[C@H]3[C@]1(CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)O)C=C2C(C)C.CCO |
Title of publication |
16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene-5,14-dicarboxylic acid ethanol hemisolvate |
Authors of publication |
Wang, Hong-Xiao; Shang, Shi-Bin; Yin, Yan-Bai; Rao, Xiao-Ping; Xu, Xu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
7 |
Pages of publication |
o1521 |
a |
12.682 ± 0.003 Å |
b |
12.476 ± 0.003 Å |
c |
14.629 ± 0.003 Å |
α |
90° |
β |
90.12 ± 0.03° |
γ |
90° |
Cell volume |
2314.6 ± 0.9 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.111 |
Residual factor for significantly intense reflections |
0.0771 |
Weighted residual factors for significantly intense reflections |
0.1734 |
Weighted residual factors for all reflections included in the refinement |
0.1943 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.024 |
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/2222207.html