Information card for entry 2004843
Chemical name |
azuleno[4,5-b]furan-2(3H)-one, 3a,4,5,7,8,9,9a,9b-octahydro-9-hydroxy- 3,6,9-trimethyl-[3S-(3α,3aα,9α,9aα,9bβ)] |
Formula |
C15 H22 O3 |
Calculated formula |
C15 H22 O3 |
SMILES |
O=C1O[C@H]2[C@H]([C@@H]1C)CCC(=C1[C@@H]2[C@](C)(O)CC1)C |
Title of publication |
The Guaianolide 11β<i>H</i>,13-Dihydromicheliolide |
Authors of publication |
Castañeda-Acosta, J.; Fischer, N. H.; Fronczek, F. R. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1996 |
Journal volume |
52 |
Journal issue |
5 |
Pages of publication |
1263 - 1266 |
a |
8.5033 ± 0.0008 Å |
b |
8.8856 ± 0.0006 Å |
c |
10.773 ± 0.001 Å |
α |
101.29 ± 0.01° |
β |
97.7 ± 0.01° |
γ |
118.42 ± 0.01° |
Cell volume |
677.24 ± 0.14 Å3 |
Cell temperature |
299 K |
Number of distinct elements |
3 |
Space group number |
1 |
Hermann-Mauguin space group symbol |
P 1 |
Hall space group symbol |
P 1 |
Residual factor for significantly intense reflections |
0.04 |
Weighted residual factors for significantly intense reflections |
0.048 |
Goodness-of-fit parameter for significantly intense reflections |
2.72 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
Mo-Kα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/2004843.html