Information card for entry 2232035
Common name |
3,4,4a,5,6,7,9,9a-Octahydro-4a-hydroxyl-9-(4-hydroxyphenyl)-1<i>H</i>- xanthene-1,8(2<i>H</i>)-dione |
Chemical name |
4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene- 1,8(2<i>H</i>,7<i>H</i>)-dione |
Formula |
C19 H20 O5 |
Calculated formula |
C19 H20 O5 |
SMILES |
[C@@H]1(C2=C(CCCC2=O)O[C@@]2([C@@H]1C(=O)CCC2)O)c1ccc(O)cc1 |
Title of publication |
4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione |
Authors of publication |
Wang, Liying; Lu, Weicheng; Yang, Yan; Zhu, Yulin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
10 |
Pages of publication |
o2751 |
a |
9.014 ± 0.004 Å |
b |
10.242 ± 0.004 Å |
c |
9.289 ± 0.004 Å |
α |
90° |
β |
108.194 ± 0.004° |
γ |
90° |
Cell volume |
814.7 ± 0.6 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 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 |
0.0485 |
Residual factor for significantly intense reflections |
0.042 |
Weighted residual factors for significantly intense reflections |
0.1069 |
Weighted residual factors for all reflections included in the refinement |
0.1126 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.038 |
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/2232035.html