6,6-Dibenzyltetrazolo[1,5-a]pyrimidine-5,7(4H,6H)-dione

Pranjal K. Baruah, Rajesh G. Gonnade, Gangadhar J. Sanjayan
2007 Acta Crystallographica Section E  
Key indicators: single-crystal X-ray study; T = 297 K; mean (C-C) = 0.004 Å; R factor = 0.052; wR factor = 0.122; data-to-parameter ratio = 10.3. The title compound, C 18 H 15 N 5 O 2 , exhibits a conformation in which the benzyl groups are folded symmetrically towards the tetrazole-pyrimidine-dione group. Molecules related by an inversion centre form dimers via intermolecular N-HÁ Á ÁO hydrogen bonds. These dimers are linked to each other through weak C-HÁ Á ÁN hydrogen bonds. Related
more » ... s. Related literature For related literature, see: Baruah et al. (2005); Johnstone et al. (1980); Maslak et al. (1999); Meijer et al. (2005); Zimmerman et al. (2002). Experimental Crystal data C 18 H 15 N 5 O 2 M r = 333.35 Orthorhombic, Pbca a = 8.6247 (13) Å b = 16.777 (3) Å c = 22.950 (4) Å V = 3320.8 (9) Å 3 Z = 8 Mo K radiation = 0.09 mm À1 T = 297 (2) K 0.41 Â 0.10 Â 0.04 mm Data collection Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2003) T min = 0.963, T max = 0.997 15340 measured reflections 2932 independent reflections 1813 reflections with I > 2(I) R int = 0.074
doi:10.1107/s1600536807034162 fatcat:m66ft2gnljblde7ruaazju6xdy