Information card for entry 2015209
Chemical name |
(±)-methyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo- 1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
Formula |
C20 H21 F2 N O3 |
Calculated formula |
C20 H21 F2 N O3 |
SMILES |
Fc1c(C2C(=C(NC3=C2C(=O)C(CC3)(C)C)C)C(=O)OC)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 |
7.2055 ± 0.0002 Å |
b |
9.6702 ± 0.0004 Å |
c |
12.9606 ± 0.0006 Å |
α |
93.9639 ± 0.0019° |
β |
92.624 ± 0.002° |
γ |
107.904 ± 0.002° |
Cell volume |
855.15 ± 0.06 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 |
0.0886 |
Residual factor for significantly intense reflections |
0.0528 |
Weighted residual factors for significantly intense reflections |
0.1174 |
Weighted residual factors for all reflections included in the refinement |
0.1372 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.047 |
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/2015209.html