Information card for entry 2014386
Chemical name |
ethyl 5-cyano-2,6-dimethyl-4-(5-nitro-2-furyl)-1,4-dihydropyridine-3-carboxylate |
Formula |
C15 H15 N3 O5 |
Calculated formula |
C15 H15 N3 O5 |
SMILES |
O=C(OCC)C1=C(NC(=C(C1c1oc(N(=O)=O)cc1)C#N)C)C |
Title of publication |
Hydrogen-bonded supramolecular structures of three related 4-(5-nitro-2-furyl)-1,4-dihydropyridines |
Authors of publication |
Quesada, Antonio; DaSilva, Jacqueline A.; Squella, Juan A.; Wardell, James L.; Low, John N.; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
1 |
Pages of publication |
o8 - o12 |
a |
8.0214 ± 0.0003 Å |
b |
13.7477 ± 0.0004 Å |
c |
13.2847 ± 0.0004 Å |
α |
90° |
β |
95.3019 ± 0.0017° |
γ |
90° |
Cell volume |
1458.71 ± 0.08 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0657 |
Residual factor for significantly intense reflections |
0.0478 |
Weighted residual factors for significantly intense reflections |
0.1218 |
Weighted residual factors for all reflections included in the refinement |
0.1324 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.057 |
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/2014386.html