Information card for entry 2239148
Chemical name |
Ethyl 6-methyl-2-oxo-4-[4-(1<i>H</i>-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate‒dimethylformamide‒water (2/1/1) |
Formula |
C16.5 H20.5 N6.5 O4 |
Calculated formula |
C16.5 H20.5 N6.5 O4 |
SMILES |
CC1=C(C(c2ccc(cc2)c2nnn[nH]2)NC(=O)N1)C(=O)OCC.CN(C)C=O.O |
Title of publication |
Ethyl 6-methyl-2-oxo-4-[4-(1<i>H</i>-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate‒dimethylformamide‒water (2/1/1) |
Authors of publication |
Ouyang, Hua-Yong; Chang, Yi-Qi; Zhao, Lu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
1 |
Pages of publication |
o1 - o2 |
a |
10.198 ± 0.002 Å |
b |
13.262 ± 0.003 Å |
c |
13.771 ± 0.003 Å |
α |
81.14 ± 0.03° |
β |
73.32 ± 0.03° |
γ |
81.14 ± 0.03° |
Cell volume |
1750.9 ± 0.7 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0879 |
Residual factor for significantly intense reflections |
0.0587 |
Weighted residual factors for significantly intense reflections |
0.1426 |
Weighted residual factors for all reflections included in the refinement |
0.1571 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.116 |
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/2239148.html