Information card for entry 2221266
Common name |
3-hydroxyurs-28,13-olide |
Chemical name |
(1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*, 12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a- heptamethylperhydropicene-4a,14a-carbolactone |
Formula |
C30 H48 O3 |
Calculated formula |
C30 H48 O3 |
SMILES |
O1[C@@]23CC[C@@H]4[C@](CC[C@@H]5C([C@H](O)CC[C@@]45C)(C)C)([C@]2(CC[C@]2([C@@H]3[C@@H]([C@H](CC2)C)C)C1=O)C)C |
Title of publication |
(1<i>S</i>*,2<i>R</i>*,4a<i>S</i>*,6a<i>S</i>*,6b<i>R</i>*,10<i>S</i>*,12a<i>R</i>*,14a<i>S</i>*)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethylperhydropicene-4a,14a-carbolactone |
Authors of publication |
Ou-yang, Dan-Wei; Gao, Jian-Ping; Li, Qing-Shan; Guo, Jian-Ping |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
4 |
Pages of publication |
o753 |
a |
8.156 ± 0.003 Å |
b |
12.005 ± 0.005 Å |
c |
13.475 ± 0.005 Å |
α |
90° |
β |
90.52 ± 0.007° |
γ |
90° |
Cell volume |
1319.3 ± 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 |
0.0609 |
Residual factor for significantly intense reflections |
0.0515 |
Weighted residual factors for significantly intense reflections |
0.1306 |
Weighted residual factors for all reflections included in the refinement |
0.1418 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.031 |
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/2221266.html