Information card for entry 2014598
Chemical name |
8-Chloro-7-(2,6-dichlorobenzyl)-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione |
Formula |
C14 H11 Cl3 N4 O2 |
Calculated formula |
C14 H11 Cl3 N4 O2 |
SMILES |
Clc1c(Cn2c3c(N(C(=O)N(C3=O)C)C)nc2Cl)c(Cl)ccc1 |
Title of publication |
8-Chloro-7-(2,6-dichlorobenzyl)-1,3-dimethyl-7<i>H</i>-purine-2,6(1<i>H</i>,3<i>H</i>)-dione |
Authors of publication |
Belyakov, Sergey; Alksnis, Edgars; Muravenko, Velta; Lukevics, Edmunds |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
o63 - o64 |
a |
8.4073 ± 0.0002 Å |
b |
8.6544 ± 0.0003 Å |
c |
11.8014 ± 0.0004 Å |
α |
71.814 ± 0.0014° |
β |
70.7538 ± 0.0013° |
γ |
82.343 ± 0.002° |
Cell volume |
769.74 ± 0.04 Å3 |
Cell temperature |
293 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0592 |
Residual factor for significantly intense reflections |
0.0492 |
Weighted residual factors for significantly intense reflections |
0.1207 |
Weighted residual factors for all reflections included in the refinement |
0.1299 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.015 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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