Information card for entry 2233458
Chemical name |
9-[(<i>E</i>)-2-(2-Methoxyphenyl)ethenyl]-3,4,5,6,7,9-hexahydro-2<i>H</i>- xanthene-1,8-dione |
Formula |
C22 H22 O4 |
Calculated formula |
C22 H22 O4 |
SMILES |
O1C2=C(C(=O)CCC2)C(C2=C1CCCC2=O)/C=C/c1ccccc1OC |
Title of publication |
9-[(<i>E</i>)-2-(2-Methoxyphenyl)ethenyl]-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
Authors of publication |
Cha, Joo Hwan; Pae, Ae Nim; Lee, Jae Kyun; Cho, Yong Seo |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
2 |
Pages of publication |
o454 |
a |
8.5396 ± 0.0005 Å |
b |
9.9243 ± 0.0007 Å |
c |
21.9501 ± 0.0013 Å |
α |
90° |
β |
102.546 ± 0.0014° |
γ |
90° |
Cell volume |
1815.8 ± 0.2 Å3 |
Cell temperature |
296 K |
Ambient diffraction temperature |
296 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for significantly intense reflections |
0.0439 |
Weighted residual factors for all reflections included in the refinement |
0.1361 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.083 |
Diffraction radiation wavelength |
0.71075 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/2233458.html