Molecular and Crystal Structure of 1-(2-chloro)-Benzoyl-3-(4-methylphenyl) Thiourea

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The title compound (C 15 H 13 ClN 2OS, M r =304.9) crystallizes in the triclinic system space group P1, a=7.984(2), b=9.712(1), c=11.140(1),α=97.58(1),β=110.55(1), γ=106.14(1)°, V=751.2(2) 3 , Z=2, D c =1.347g/cm 3, μ (Mo Kα )=0.389cm -1 , F (000)=316. The final R and wR are 0.0349 and 0 0894 for 2008 observed reflections (I≥2σ(I )), respectively. In the molecule of the title compound , there is an intramolecular hydrogen bond between the amide N and benzyl O atoms , forming a six membered ring in the central part of molecule. In the crystal, molecules are connected into infinite zigzag chains by N-H…S (- x, -y+1, -z ) and weak interaction N-H…O ( -x+1,-y+1,-z+1 ) along the direction 〔101〕(a+c). The weak intermolecular interaction Cl…Cl (- x, -y, -z ) links the chains into a layer. Between the resulting layers there are mainly van der Waals interactions. The title compound crystallizes in the triclinic system space group P1 with a = 7.984 (2), b = 9.712 (1), c = 11.140 (1) β = 110.55 (1) γ = 106.14 (1) ° V = 751.2 (2)  3 Z = 2 D c = 1.347 g / cm 3 μ (Mo Kα) = 0.389 cm - 1, F (000) = 316. The final R and wR are 0.0349 and 0 0894 for 2008 are observed reflections (I ≥ 2σ (I)), respectively. In the molecule of the title compound, there is an intramolecular hydrogen bond between the In the crystal, molecules are connected into infinite zigzag chains by NH ... S (-x, -y + 1, -z) and weak interaction NH The weak intermolecular interaction Cl ... Cl (-x, -y, -z) links ... O (-x + 1, -y + 1, -z + 1) along the direction the chains into a layer. Between the resulting layers there are mainly van der Waals interactions.
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