Abstract
The essentially planar pyrazole ring (r.m.s. deviation = 0.013 Å) in the title hemisolvate, C31H33N7S·0.5C3H7NO, is almost coplanar with the pendant thiourea residue [N—N—C—S torsion angle = −173.2 (4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3)°]. An intramolecular thiourea–pyrazole N—H⋯N hydrogen bond, via an S(5) loop, is formed. Supramolecular chains along the c axis are formed in the crystal via piperidine–triazole C—H⋯N interactions. These are bridged into loosely associated double chains via C—H⋯O interactions involving the disordered (over two positions) dimethylformamide solvent molecules. The thiourea-bound phenyl ring is also disordered over two positions of equal occupancy.
Highlights
C—S torsion angle = 173.2 (4) ] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3) ]
Supramolecular chains along the c axis are formed in the crystal via piperidine–triazole C—
These are bridged into loosely associated double chains via C—H O interactions involving the disordered dimethylformamide solvent molecules
Summary
Refinement a Applied Organic Chemistry Department, National Research Centre, Dokki, 12622. Egypt, bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia, and cChemistry Department, Faculty of Science, King Abdulaziz. Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.011 Å; disorder in main residue; R factor = 0.091; wR factor = 0.214; data-to-parameter ratio = 8.4. 0.013 Å) in the title hemisolvate, C31H33N7S0.5C3H7NO, is almost coplanar with the pendant thiourea residue [N—N—. Supramolecular chains along the c axis are formed in the crystal via piperidine–triazole C—. These are bridged into loosely associated double chains via C—H O interactions involving the disordered (over two positions) dimethylformamide solvent molecules. The thiourea-bound phenyl ring is disordered over two positions of equal occupancy
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Acta Crystallographica Section E Structure Reports Online
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
