Information card for entry 2208866
Chemical name |
9,9a-Diphenyl-1,3,4,6,7,9a-hexahydro-2H-pyrazino[1,2-a]pyrimidine |
Formula |
C19 H21 N3 |
Calculated formula |
C19 H21 N3 |
SMILES |
C12(C(=NCCN1CCCN2)c1ccccc1)c1ccccc1 |
Title of publication |
9,9a-Diphenyl-1,3,4,6,7,9a-hexahydro-2<i>H</i>-pyrazino[1,2-<i>a</i>]pyrimidine at 130 K |
Authors of publication |
Jonathan White; W. David McFadyen; Michael Carland; William A. Denny; Vincent Murray |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
5 |
Pages of publication |
o1846 - o1848 |
a |
10.4099 ± 0.0007 Å |
b |
8.2868 ± 0.0006 Å |
c |
19.1371 ± 0.0014 Å |
α |
90° |
β |
103.483 ± 0.001° |
γ |
90° |
Cell volume |
1605.4 ± 0.2 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 2 K |
Number of distinct elements |
3 |
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 |
0.0476 |
Residual factor for significantly intense reflections |
0.0385 |
Weighted residual factors for significantly intense reflections |
0.0974 |
Weighted residual factors for all reflections included in the refinement |
0.1015 |
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/2208866.html