Information card for entry 2017031
Chemical name |
1,3-dimethyl-7-(4-methylphenyl)pyrido[2,3-<i>d</i>]pyrimidine- 2,4(1<i>H</i>,3<i>H</i>)-dione |
Formula |
C16 H15 N3 O2 |
Calculated formula |
C16 H15 N3 O2 |
SMILES |
N1(C(=O)N(C(=O)c2ccc(nc12)c1ccc(cc1)C)C)C |
Title of publication |
Four 7-aryl-substituted pyrido[2,3-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-diones: similar molecular structures but different crystal structures |
Authors of publication |
Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Hursthouse, Michael B.; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
4 |
Pages of publication |
o134 - o139 |
a |
6.9953 ± 0.0005 Å |
b |
7.9221 ± 0.0007 Å |
c |
12.514 ± 0.0013 Å |
α |
93.466 ± 0.004° |
β |
92.993 ± 0.006° |
γ |
101.152 ± 0.006° |
Cell volume |
677.71 ± 0.11 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 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 |
0.1272 |
Residual factor for significantly intense reflections |
0.0648 |
Weighted residual factors for significantly intense reflections |
0.1614 |
Weighted residual factors for all reflections included in the refinement |
0.1997 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.027 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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