Acta Crystallographica Section E: Crystallographic Communications | |
Crystal structure of a new monoclinic polymorph of 2,4-dihydroxybenzaldehyde 4-methylthiosemicarbazone | |
Salam, M.A.1  Hussein, M.A.2  Tiekink, E.R.T.3  | |
[1] Bangladesh Petroleum Exploration and Production Co. Ltd (BAPEX), 4 Karwan Bazar, BAPEX Bhabon, Dhaka 1215, Bangladesh;Department of Chemistry, College of Science, University of Basrah, Basra 61004, Iraq;Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia | |
关键词: CRYSTAL STRUCTURE; THIOSEMICARBAZONE; POLYMORPH; CONFORMATION; HYDROGEN BONDING; | |
DOI : 10.1107/S2056989014026498 | |
学科分类:数学(综合) | |
来源: International Union of Crystallography | |
【 摘 要 】
The title compound, C9H11N3O2S, is a second monoclinic (P21/c) polymorph of the previously reported Cc form [Tan et al. (2008b). Acta Cryst. E64, o2224]. The molecule is non-planar, with the dihedral angle between the N3CS residue (r.m.s. deviation = 0.0816 Å) and the benzene ring being 21.36 (4)°. The conformation about the C=N bond [1.292 (2) Å] is E, the two N-bound H atoms are anti, and the inner hydroxy O-bound and outer amide N-bound H atoms form intramolecular hydrogen bonds to the imine N atom. Crucially, the H atom of the outer hydroxy group is approximately syn to the H atom of the benzene C atom connecting the two C atoms bearing the hydroxy substituents. This arrangement enables the formation of supramolecular tubes aligned along [010] and sustained by N—H⋯O, O—H⋯S and N—H⋯S hydrogen bonds; the tubes pack with no specific interactions between them. While the molecular structure in the Cc form is comparable, the H atom of the outer hydroxy group is approximately anti, rather than syn. This different orientation leads to the formation a three-dimensional architecture based on N—H⋯O and O—H⋯S hydrogen bonds.
【 授权许可】
CC BY
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