Information card for entry 2013649
Common name |
dibothrioclinin I |
Chemical name |
(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26- tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione |
Formula |
C30 H28 O6 |
Calculated formula |
C30 H28 O6 |
SMILES |
o1c(=O)c2c(OC([C@H]3[C@@H]2C[C@@]2(Oc4c(c(=O)oc5c4c(ccc5)C)[C@H]3C2)C)(C)C)c2c(cccc12)C |
Title of publication |
Dibothrioclinin I and II, epimers from <i>Gerbera piloselloides</i> (L.) Cass |
Authors of publication |
Wang, Cheng; Zheng, Qitai; Lu, Yang; Xiao, Ying; Li, Jianbei; Ding, Yi |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2003 |
Journal volume |
59 |
Journal issue |
10 |
Pages of publication |
o593 - o595 |
a |
11.001 ± 0.002 Å |
b |
8.307 ± 0.002 Å |
c |
13.332 ± 0.003 Å |
α |
90° |
β |
90.39 ± 0.03° |
γ |
90° |
Cell volume |
1218.3 ± 0.5 Å3 |
Cell temperature |
296 ± 1 K |
Ambient diffraction temperature |
296 ± 1 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 |
0.054 |
Residual factor for significantly intense reflections |
0.054 |
Weighted residual factors for significantly intense reflections |
0.138 |
Weighted residual factors for all reflections included in the refinement |
0.138 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.228 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2013649.html