Information card for entry 2218622
Chemical name |
decahydrocyclohepta[<i>e</i>]indene-3a(1<i>H</i>)-carboxylic acid |
Formula |
C20 H32 O4 |
Calculated formula |
C20 H32 O4 |
SMILES |
OC(=O)[C@]12[C@H](CC[C@H]2[C@H]2[C@@](CC1)(C[C@@H](O)[C@@](O)(C=C2)C)C)C(C)C |
Title of publication |
(3<i>S</i>,3a<i>S</i>,5a<i>S</i>,7<i>S</i>,8<i>S</i>,10a<i>S</i>,10b<i>R</i>)-7,8-Dihydroxy-3-isopropyl-5a,8-dimethyl-2,3,4,5,5a,6,7,8,10a,10b-decahydrocyclohepta[<i>e</i>]indene-3a(1<i>H</i>)-carboxylic acid |
Authors of publication |
Brito, Iván; Bórquez, Jorge; Loyola, Luis Alberto; Cárdenas, Alejandro; López-Rodríguez, Matías |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
7 |
Pages of publication |
o1348 - o1349 |
a |
11.094 ± 0.007 Å |
b |
12.728 ± 0.01 Å |
c |
13.8776 ± 0.0011 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1960 ± 2 Å3 |
Cell temperature |
298 ± 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 significantly intense reflections |
0.0391 |
Weighted residual factors for all reflections included in the refinement |
0.1167 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.127 |
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/2218622.html