Information card for entry 2233907
Chemical name |
6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)- 1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one |
Formula |
C20 H20 Cl F N4 O3 |
Calculated formula |
C20 H20 Cl F N4 O3 |
SMILES |
Clc1ncc(cc1)CN(CC)C1N(C(=O)CC(C=1N(=O)=O)c1c(F)cccc1)C |
Title of publication |
6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)-1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one |
Authors of publication |
Sun, Chuan-Wen; Wang, Jing; Wu, Ying |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
3 |
Pages of publication |
o753 |
a |
6.75 ± 0.002 Å |
b |
8.262 ± 0.003 Å |
c |
17.853 ± 0.006 Å |
α |
94.981 ± 0.006° |
β |
91.302 ± 0.007° |
γ |
100.593 ± 0.007° |
Cell volume |
974.2 ± 0.6 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1279 |
Residual factor for significantly intense reflections |
0.0696 |
Weighted residual factors for significantly intense reflections |
0.1273 |
Weighted residual factors for all reflections included in the refinement |
0.1514 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.961 |
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/2233907.html