Information card for entry 2232553
Chemical name |
(1<i>S</i>,6<i>S</i>,2<i>R</i>)-9,13-dimethyl-5-methylene-3- oxatricyclo[8.3.0.0^2,6^]trideca-9,12-diene-4,11-dione |
Formula |
C15 H16 O3 |
Calculated formula |
C15 H16 O3 |
SMILES |
O=C1C2=C(CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]2C(=C1)C)C |
Title of publication |
Dehydroleucodin: a guaiane-type sesquiterpene lactone |
Authors of publication |
Priestap, Horacio A.; Abboud, Khalil A.; Velandia, Alvaro E.; Lopez, Luis A.; Barbieri, Manuel A. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
12 |
Pages of publication |
o3470 |
a |
7.5101 ± 0.0003 Å |
b |
11.1065 ± 0.0004 Å |
c |
15.0228 ± 0.0006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1253.07 ± 0.08 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 all reflections |
0.0271 |
Residual factor for significantly intense reflections |
0.0269 |
Weighted residual factors for significantly intense reflections |
0.0683 |
Weighted residual factors for all reflections included in the refinement |
0.0684 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.046 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2232553.html