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
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 |