Information card for entry 2234205
Chemical name |
Dimethyl 2,6-dimethyl-4-(3-phenyl-1<i>H</i>-pyrazol-4-yl)- 1,4-dihydropyridine-3,5-dicarboxylate |
Formula |
C20 H21 N3 O4 |
Calculated formula |
C20 H21 N3 O4 |
SMILES |
O=C(OC)C1=C(NC(=C(C1c1c([nH]nc1)c1ccccc1)C(=O)OC)C)C |
Title of publication |
Dimethyl 2,6-dimethyl-4-(3-phenyl-1<i>H</i>-pyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate |
Authors of publication |
Fun, Hoong-Kun; Arshad, Suhana; Malladi, Shridhar; Shivananda, Kammasandra Nanjunda; Isloor, Arun M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
4 |
Pages of publication |
o922 - o923 |
a |
13.9632 ± 0.0006 Å |
b |
10.9908 ± 0.0005 Å |
c |
11.8465 ± 0.0005 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1818.04 ± 0.14 Å3 |
Cell temperature |
100 ± 1 K |
Ambient diffraction temperature |
100 ± 1 K |
Number of distinct elements |
4 |
Space group number |
33 |
Hermann-Mauguin space group symbol |
P n a 21 |
Hall space group symbol |
P 2c -2n |
Residual factor for all reflections |
0.0325 |
Residual factor for significantly intense reflections |
0.0297 |
Weighted residual factors for significantly intense reflections |
0.0775 |
Weighted residual factors for all reflections included in the refinement |
0.0796 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.034 |
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/2234205.html