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Table 1 Crystal data and structure refinement details for 5-Methoxy-5,6-diphenyl-4,5-dihydro-2 H -1,2,4-triazine-3-thione

From: Synthesis, solvatochromism and crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H −1,2,4-triazine-3-thione

Empirical formula C16H15N3OS
Formula weight 297.37
Temperature 193(2) K
Wavelength 0.71069 Å
Crystal system, space group monoclinic, P21/c
Unit cell dimensions a = 9.699(1) Å
  b = 8.500(1) Å β = 101.290(7)°
  c = 18.044(2) Å
Volume 1458.8(3) Å3
Z, Calculated density 4, 1.354 Mg/m3
Absorption coefficient (MoKα ) 0.224 mm-1
F(000) 624
Crystal size 0.6 × 0.5 × 0.5 mm
θ range for data collection 2.14 to 25.66 deg.
Limiting indices −11 < =h < =11, -10 < =k < =10, -21 < =l < =21
Reflections collected / unique 2618 / 2456 [R(int) = 0.0396]
Completeness to theta = 28.04 95.0%
Absorption correction Semi-empirical from equivalents
Refinement method Full-matrix least-squares on F2
Data / restraints / parameters 2618 / 0 / 251
Goodness-of-fit on F2 1.062
Final R indices [for 2456 rfls with I > 2σ(I)] R1 = 0.0371, wR2 = 0.1008
R indices (all data) R1 = 0.0391, wR2 = 0.1024
Largest diff. peak and hole 0.322 and −0.305 e. Å-3
(Δ/δ)max 0.001