Crystal structures of N,N'-(m-tolyl)thiourea and N,N'-(p-tolyl)thiourea.
C15H16N2S is monoclinic [orthorhombic], P2(1)/c [Pbcn]. Unit-cell dimensions at 293 K are a = 9.506(1), b = 7.629(1), c = 20.077(1)A, beta = 99.93(1) degrees, V= 1434.2(2)A(3), D(x) = 1.187 g/cm3, and Z = 4 [a = 11.806(2), b = 13.954(2), c = 8.466(1)A, V = 1394.7(3)A(3), D(x) = 1.221 g/cm3, and Z = 8]. The R value is 0.049 [0.045] for 1620 [1229] observed reflections. The dihedral angle between the tolyl rings is 53.6(1) degrees [47.9(1)degrees]. The crystal structures are stabilized by N-H...S hydrogen bonds and van der Waals forces.
Soriano-Garcia
Manuel
M
Departamento de Bioestructura, Instituto de Química, UNAM, Circuito Exterior, C. U., Coyoacán, México DF 04510, México.
Trujillo Chavez
Gonzalo
G
Diaz Cedillo
Francisco
F
Dominguez Perez
Ana Elizabeth
AE
Aguirre Hernandez
Gerardo
G
D002614:Chelating Agents / Q000737:chemistry*; D003460:Crystallization; D007855:Lead Poisoning / Q000188:drug therapy; D008630:Mercury Poisoning / Q000188:drug therapy; D008958:Models, Molecular; D008968:Molecular Conformation; D013890:Thiourea / Q000031:analogs & derivatives / Q000737:chemistry*; D014052:Toluidines / Q000737:chemistry*
D002614:Chelating Agents; C481049:N,N'-(3-tolyl)thiourea; C481050:N,N'-(4-tolyl)thiourea; D014052:Toluidines; D013890:Thiourea