Information card for entry 2017032
Chemical name |
7-(biphenyl-4-yl)-1,3-dimethylpyrido[2,3-<i>d</i>]pyrimidine- 2,4(1<i>H</i>,3<i>H</i>)-dione |
Formula |
C21 H17 N3 O2 |
Calculated formula |
C21 H17 N3 O2 |
SMILES |
N1(C(=O)N(C(=O)c2ccc(nc12)c1ccc(cc1)c1ccccc1)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 |
7.2314 ± 0.0005 Å |
b |
17.5834 ± 0.0018 Å |
c |
12.4864 ± 0.0015 Å |
α |
90° |
β |
97.782 ± 0.008° |
γ |
90° |
Cell volume |
1573.1 ± 0.3 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1569 |
Residual factor for significantly intense reflections |
0.0727 |
Weighted residual factors for significantly intense reflections |
0.1797 |
Weighted residual factors for all reflections included in the refinement |
0.2436 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.026 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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