Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1H-pyrazolo-[3,4-d]pyrimidine.
Acta Crystallogr E Crystallogr Commun
; 80(Pt 7): 783-788, 2024 Jun 01.
Article
in En
| MEDLINE
| ID: mdl-38974154
ABSTRACT
The pyrazolo-pyrimidine moiety in the title mol-ecule, C13H12N4S, is planar with the methyl-sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64â
(6)°, giving the mol-ecule an approximate L shape. In the crystal, C-Hâ¯π(ring) inter-actions and C-Hâ¯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π-π inter-actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418â
(12)â
Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from Hâ¯H (47.0%), Hâ¯N/Nâ¯H (17.6%) and Hâ¯C/Câ¯H (17.0%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45â
Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Acta Crystallogr E Crystallogr Commun
Year:
2024
Document type:
Article