Information card for entry 1550082
Chemical name |
Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate |
Formula |
C19 H28 Cl N3 O5 |
Calculated formula |
C19 H28 Cl N3 O5 |
SMILES |
Clc1nc([nH]c1C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC)CCC.O |
Title of publication |
Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate |
Authors of publication |
Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef |
Journal of publication |
IUCrData |
Year of publication |
2018 |
Journal volume |
3 |
Journal issue |
10 |
Pages of publication |
x181470 |
a |
8.5308 ± 0.0011 Å |
b |
8.5308 ± 0.0011 Å |
c |
31.893 ± 0.004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2321 ± 0.5 Å3 |
Cell temperature |
200 ± 2 K |
Ambient diffraction temperature |
200 ± 2 K |
Number of distinct elements |
5 |
Space group number |
78 |
Hermann-Mauguin space group symbol |
P 43 |
Hall space group symbol |
P 4cw |
Residual factor for all reflections |
0.0761 |
Residual factor for significantly intense reflections |
0.0646 |
Weighted residual factors for significantly intense reflections |
0.1727 |
Weighted residual factors for all reflections included in the refinement |
0.182 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.064 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/1550082.html