Information card for entry 2204159
Chemical name |
(1R*,4R*,5S*,12S*,13R*)-9-Acetoxycembra-8(E),15(17)-dien-16,4-olide monohydrate |
Formula |
C20 H34 O6 |
Calculated formula |
C20 H34 O6 |
SMILES |
O[C@@H]1[C@@]2(OC(=O)C(=C)[C@H](CC2)C[C@@H](O)[C@@](O)(CCC=C(CC1)C)C)C.O |
Title of publication |
(1<i>R</i>*,4<i>R</i>*,5<i>S</i>*,12<i>S</i>*,13<i>R</i>*)-9-Acetoxycembra-8(<i>E</i>),15(17)-dien-16,4-olide monohydrate |
Authors of publication |
Cui-Xian Zhang; Cheng-Zhu Liao; Wei-Gang Lu; Long-Mei Zeng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
9 |
Pages of publication |
o1598 - o1600 |
a |
15.6359 ± 0.0017 Å |
b |
12.1299 ± 0.0017 Å |
c |
11.5236 ± 0.0014 Å |
α |
90° |
β |
104.111 ± 0.003° |
γ |
90° |
Cell volume |
2119.6 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
5 |
Hermann-Mauguin space group symbol |
C 1 2 1 |
Hall space group symbol |
C 2y |
Residual factor for all reflections |
0.0483 |
Residual factor for significantly intense reflections |
0.0393 |
Weighted residual factors for significantly intense reflections |
0.1014 |
Weighted residual factors for all reflections included in the refinement |
0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.07 |
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/2204159.html