Information card for entry 2239387
Chemical name |
9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
Formula |
C23 H24 F2 O3 |
Calculated formula |
C23 H24 F2 O3 |
SMILES |
Fc1ccc(c(c1)F)C1C2=C(OC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C |
Title of publication |
9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
Authors of publication |
Rizwana Begum, S.; Hema, R.; Sumathi, G.; Valliappan, R.; Srinivasan, N. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
3 |
Pages of publication |
o276 - o277 |
a |
9.681 ± 0.0004 Å |
b |
10.429 ± 0.0004 Å |
c |
11.884 ± 0.0005 Å |
α |
69.288 ± 0.002° |
β |
74.895 ± 0.002° |
γ |
63.406 ± 0.002° |
Cell volume |
996.03 ± 0.07 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0822 |
Residual factor for significantly intense reflections |
0.0475 |
Weighted residual factors for significantly intense reflections |
0.1267 |
Weighted residual factors for all reflections included in the refinement |
0.1471 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.028 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2239387.html