Information card for entry 2017489
Chemical name |
1-(6-Amino-1,3-benzodioxol-5-yl)-3-(2-oxo-1,2-dihydroquinolin-3-yl)prop-2- enone |
Formula |
C19 H14 N2 O4 |
Calculated formula |
C19 H14 N2 O4 |
SMILES |
C(=O)(/C=C/c1c(=O)[nH]c2c(c1)cccc2)c1cc2OCOc2cc1N |
Title of publication |
1-(6-Amino-1,3-benzodioxol-5-yl)-3-(2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enone: a sheet built by π-stacking of hydrogen-bonded chains of rings |
Authors of publication |
Abonía, Rodrigo; Cuervo, Paola; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
1 |
Pages of publication |
o44 - o46 |
a |
5.7799 ± 0.0002 Å |
b |
9.9485 ± 0.0003 Å |
c |
13.0849 ± 0.0005 Å |
α |
83.343 ± 0.002° |
β |
86.652 ± 0.002° |
γ |
77.128 ± 0.002° |
Cell volume |
728.13 ± 0.04 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0543 |
Residual factor for significantly intense reflections |
0.0426 |
Weighted residual factors for significantly intense reflections |
0.1022 |
Weighted residual factors for all reflections included in the refinement |
0.1115 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.052 |
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/2017489.html