Information card for entry 2240839
Chemical name |
(<i>E</i>)-5,5-Dimethyl-2-[3-(4-nitrophenyl)allylidene]cyclohexane-1,3-dione |
Formula |
C17 H17 N O4 |
Calculated formula |
C17 H17 N O4 |
SMILES |
O=C1CC(CC(=O)C1=C\C=C\c1ccc(N(=O)=O)cc1)(C)C |
Title of publication |
Crystal structure of (<i>E</i>)-5,5-dimethyl-2-[3-(4-nitrophenyl)allylidene]cyclohexane-1,3-dione |
Authors of publication |
Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Kwon, Jang Hyuk; Park, Junghwan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
7 |
Pages of publication |
o485 - o486 |
a |
13.498 ± 0.002 Å |
b |
7.0791 ± 0.0009 Å |
c |
16.1717 ± 0.0019 Å |
α |
90° |
β |
91.42 ± 0.004° |
γ |
90° |
Cell volume |
1544.8 ± 0.4 Å3 |
Cell temperature |
296 K |
Ambient diffraction temperature |
296 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 significantly intense reflections |
0.0716 |
Weighted residual factors for all reflections included in the refinement |
0.2583 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.035 |
Diffraction radiation wavelength |
0.71075 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2240839.html