Information card for entry 2020451
Chemical name |
<i>N</i>-Benzyl-7-methyl-2,3,7,8-tetrahydro-1<i>H</i>-\ pyrimido[5',4':6,7]azepino[3,2,1-<i>ij</i>]quinolin-9-amine |
Formula |
C23 H24 N4 |
Calculated formula |
C23 H24 N4 |
SMILES |
C1CCc2c3c(ccc2)C(Cc2c(ncnc2N13)NCc1ccccc1)C |
Title of publication |
Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly |
Authors of publication |
Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2016 |
Journal volume |
72 |
Journal issue |
4 |
Pages of publication |
346 - 357 |
a |
15.083 ± 0.003 Å |
b |
27.563 ± 0.004 Å |
c |
8.8681 ± 0.0013 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3686.8 ± 1.1 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
3 |
Space group number |
56 |
Hermann-Mauguin space group symbol |
P c c n |
Hall space group symbol |
-P 2ab 2ac |
Residual factor for all reflections |
0.0651 |
Residual factor for significantly intense reflections |
0.0451 |
Weighted residual factors for significantly intense reflections |
0.0951 |
Weighted residual factors for all reflections included in the refinement |
0.1028 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2020451.html