Information card for entry 2233685
Chemical name |
1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4- tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
Formula |
C21 H29 N2 O5.5 |
Calculated formula |
C21 H29 N2 O5.5 |
SMILES |
O=C1NC(=O)C(=C(N1COCC1CC1)Cc1cc(OC)c(OC)cc1)CC.OCC |
Title of publication |
1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
Authors of publication |
El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Deeb, Omar A.; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
2 |
Pages of publication |
o349 - o350 |
a |
14.0251 ± 0.0005 Å |
b |
9.4285 ± 0.0003 Å |
c |
30.8606 ± 0.0012 Å |
α |
90° |
β |
91.58 ± 0.003° |
γ |
90° |
Cell volume |
4079.3 ± 0.3 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0892 |
Residual factor for significantly intense reflections |
0.0563 |
Weighted residual factors for significantly intense reflections |
0.1416 |
Weighted residual factors for all reflections included in the refinement |
0.1656 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.025 |
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/2233685.html