Information card for entry 2242341
Chemical name |
(4b<i>S</i>)-3-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-1,4-dione |
Formula |
C20 H26 O3 |
Calculated formula |
C20 H26 O3 |
SMILES |
[C@]12([C@H](C(CCC1)(C)C)C=CC1=C2C(=O)C(=C(C1=O)C(C)C)O)C |
Title of publication |
Crystal structure of 6,7-dehydroroyleanone isolated from <i>Taxodium distichum</i> (L.) Rich. |
Authors of publication |
Chen, Li; Ma, Xinhua; Deng, ShiHao; Yang, XinZhou; Song, Ping |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2018 |
Journal volume |
74 |
Journal issue |
1 |
Pages of publication |
62 - 64 |
a |
10.4348 ± 0.0017 Å |
b |
7.6726 ± 0.0013 Å |
c |
10.821 ± 0.0018 Å |
α |
90° |
β |
97.773 ± 0.003° |
γ |
90° |
Cell volume |
858.4 ± 0.2 Å3 |
Cell temperature |
296.15 K |
Ambient diffraction temperature |
296.15 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 |
0.0553 |
Residual factor for significantly intense reflections |
0.0473 |
Weighted residual factors for significantly intense reflections |
0.1332 |
Weighted residual factors for all reflections included in the refinement |
0.1425 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.082 |
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/2242341.html