4,6-Diphenyl-2-methylthieno[3,4-d]-1,2,3-triazole

Abstract

The two chemically-equivalent halves of the molecule are related by a virtual mirror plane with the two phenyl substituents nearly in the plane of the heterocyclic fused-ring system. The average C-S distance, 1.732 A, is similar to that found in classical thiophenes; the C-S-C angle, 96.4 °, however is typical of'non-classical' thiophenes.conventional R of 0.040. The largest peak in the final difference map had a magnitude of 0.24 e A -a and was located near N(1). The final positional and thermal parameters are given in Table 1.* The computational details are noted elsewhere (Harlow & Simonsen, 1976). temperature apparatus which kept the crystal cooled to c(1) 238 K. The unit-cell dimensions at this temperature c(2) were refined by the least-squares method using the c(3) Bragg angles of 30 reflections, c(4) C(5) Intensity data for 3026 unique reflections (4 < 20 < c(61) 50 °) were collected with the o-scan technique. Scans of c(62) 1.0 ° were employed with scan rates which ranged from c(63) 1.5 to 5.0 ° min -~ depending on the number of counts C(64) accumulated in a rapid preliminary scan. Background c (65) C (66) measurements were taken at both ends of the scan c(71) with o9 displaced by 1.0 ° from the Ka peak; each c(72) measurement was made for one-half of the scan time.c ( (73) for which I > 2tr(I). The refinement of all positional H(74) and thermal (anisotropic for the non-hydrogen atoms; H(75) isotropic for the H atoms) parameters converged at a H (76) 0567-7408/79/010223-03501.00 Table 1. 0.038 (7) 0.040 (7)0-035 (7) 0.035 (7)