Information card for entry 2204383
Common name |
6-Amino-5,5-diisopropyl-5H-pyrimidine-2,4-dione hemihydrate |
Chemical name |
6-Amino-5,5-diisopropyl-5H-pyrimidine-2,4-dione hemihydrate |
Formula |
C10 H18 N3 O2.5 |
Calculated formula |
C10 H18 N3 O2.5 |
SMILES |
N1=C(C(C(=O)NC1=O)(C(C)C)C(C)C)N.O |
Title of publication |
6-Amino-5,5-diisopropyl-5<i>H</i>-pyrimidine-2,4-dione hemihydrate |
Authors of publication |
Lewis, William; McKeown, Robert H.; Robinson, Ward T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
10 |
Pages of publication |
o1739 - o1741 |
a |
9.25 ± 0.003 Å |
b |
10.701 ± 0.003 Å |
c |
12.135 ± 0.004 Å |
α |
74.918 ± 0.004° |
β |
89.738 ± 0.004° |
γ |
85.213 ± 0.004° |
Cell volume |
1155.6 ± 0.6 Å3 |
Cell temperature |
163 ± 2 K |
Ambient diffraction temperature |
163 ± 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 |
0.0404 |
Residual factor for significantly intense reflections |
0.035 |
Weighted residual factors for significantly intense reflections |
0.0938 |
Weighted residual factors for all reflections included in the refinement |
0.0977 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.048 |
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/2204383.html