Information card for entry 2229027
Chemical name |
(1<i>RS</i>,6<i>SR</i>)-Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
Formula |
C21 H18 F2 O3 |
Calculated formula |
C21 H18 F2 O3 |
SMILES |
[C@@H]1(C(=O)OCC)C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1.[C@H]1(C(=O)OCC)C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1 |
Title of publication |
(1<i>RS</i>,6<i>SR</i>)-Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate |
Authors of publication |
Dutkiewicz, Grzegorz; Narayana, B.; Veena, K.; Yathirajan, H. S.; Kubicki, Maciej |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
2 |
Pages of publication |
o336 |
a |
11.062 ± 0.002 Å |
b |
11.675 ± 0.003 Å |
c |
13.854 ± 0.003 Å |
α |
90° |
β |
92.89 ± 0.02° |
γ |
90° |
Cell volume |
1787 ± 0.7 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0862 |
Residual factor for significantly intense reflections |
0.0553 |
Weighted residual factors for significantly intense reflections |
0.1569 |
Weighted residual factors for all reflections included in the refinement |
0.1682 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.105 |
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/2229027.html