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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 18, Number 1
BKCSDE 18(1)
January 20, 1997 

 
Title
The Structure of 1-[2-[[(4-chlorophenyl)-methyl]thio]-2-(2, 4-dichlorphenyl)ethyl]-1H imidazole (Sulconazole) nitrate, C18H16Cl3N3O3S
Author
Hyun-So Shin, Hyun Song, Sung-il Cho, Keun-il Park
Keywords
Abstract
Sulconazole nitrate, C18H16Cl3N3O3S, crystallizes in monoclinic, space group C2/c, with a=14.401(1), b=8.051(1), c=34.861(2) Å, β=95.9(1)°, g=0.58 mm-1, Dc=1.523 g/cm3, Dm=1.522 g/cm3, F(000)=1888.0, and z=8. Intensities for 2460 unique reflections were measured on a CAD4 diffractometer with graphited-monochromated Mo-Kα radiation. The structure was Hyun-So Shin, Hyun Song, Sung-il Cho, and Keun-il Park solved by direct method and refined by full matrix least squares to a final R=0.071 for 2182 reflections (Io > 2σIo). The bond lengths and angles are comparable with the values found in the analogues imidazole derivatives. The 2,4-dichlorophenyl ring(A) and the p-chlorophenyl ring(B) are almost planar with different heights [dihedral angle 17.3°] while the imidazole ring(C) is nearly perpendicular to the two phenyl rings[dihedral angles about the two rings A, B are 110.8° and 96.1° respectively]. In order to understand the overall conformation we calculated the selected distances (l1, l2, l3) among the center of the three rings and considered the imaginary plan D[C(7), C(9) and C(16)]. The two polar group S(8) and N(19) do not have gauche conformation and l2 value (4.47 Å) is shorter than the other imidazole derivatives. One -NO3 group are hydrogen bonded the two neighbored sulconazole molecules. The molecular crystal packing is also formed by two hydrogen bondings and van der Waals forces.
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