Information card for entry 2015210
Chemical name |
(±)-ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo- 1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
Formula |
C21 H23 F2 N O3 |
Calculated formula |
C21 H23 F2 N O3 |
SMILES |
Fc1c(C2C(=C(NC3=C2C(=O)C(CC3)(C)C)C)C(=O)OCC)cccc1F |
Title of publication |
(±)-Methyl and (±)-ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
Authors of publication |
Linden, Anthony; Şimşek, Rahime; Gündz̈, Miyase; Şafak, Cihat |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
12 |
Pages of publication |
o731 - o734 |
a |
7.0677 ± 0.0002 Å |
b |
11.2167 ± 0.0004 Å |
c |
12.1844 ± 0.0004 Å |
α |
83.6482 ± 0.0015° |
β |
86.333 ± 0.002° |
γ |
73.2481 ± 0.0018° |
Cell volume |
918.74 ± 0.05 Å3 |
Cell temperature |
160 ± 1 K |
Ambient diffraction temperature |
160 ± 1 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.077 |
Residual factor for significantly intense reflections |
0.0519 |
Weighted residual factors for significantly intense reflections |
0.1267 |
Weighted residual factors for all reflections included in the refinement |
0.1429 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.04 |
Diffraction radiation wavelength |
0.71073 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/2015210.html