Information card for entry 2231216
Chemical name |
7-Benzyl-2-[(cyclopropylmethyl)amino]-3-phenyl-5,6,7,8- tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
Formula |
C26 H26 N4 O S |
Calculated formula |
C26 H26 N4 O S |
SMILES |
c1ccc(cc1)CN1CCc2c(C1)sc1c2c(=O)n(c(n1)NCC1CC1)c1ccccc1 |
Title of publication |
7-Benzyl-2-[(cyclopropylmethyl)amino]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
Authors of publication |
Chen, Hong |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
8 |
Pages of publication |
o2191 |
a |
18.269 ± 0.005 Å |
b |
27.564 ± 0.007 Å |
c |
18.115 ± 0.005 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
9122 ± 4 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
5 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0817 |
Residual factor for significantly intense reflections |
0.0584 |
Weighted residual factors for significantly intense reflections |
0.1396 |
Weighted residual factors for all reflections included in the refinement |
0.1574 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.059 |
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/2231216.html