Information card for entry 2019629
Chemical name |
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
Formula |
C21 H24 Br N O3 |
Calculated formula |
C21 H24 Br N O3 |
SMILES |
Brc1ccc(C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C(=O)OCC)cc1 |
Title of publication |
The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives |
Authors of publication |
Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
8 |
a |
18.0371 ± 0.0004 Å |
b |
15.4309 ± 0.0003 Å |
c |
14.2604 ± 0.0003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3969.08 ± 0.14 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100.02 K |
Number of distinct elements |
5 |
Space group number |
60 |
Hermann-Mauguin space group symbol |
P b c n |
Hall space group symbol |
-P 2n 2ab |
Residual factor for all reflections |
0.0663 |
Residual factor for significantly intense reflections |
0.0424 |
Weighted residual factors for significantly intense reflections |
0.0913 |
Weighted residual factors for all reflections included in the refinement |
0.101 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2019629.html