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Crystal structure of 3-methyl-pyridine-2-carbaldehyde 4-methyl-thio-semi-carba-zone monohydrate.

ABSTRACT: In the title hydrate, C9H12N4S·H2O (systematic name: 3-methyl-1-{(E)-[(3-methyl-pyridin-2-yl)methyl-idene]amino}-thio-urea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic mol-ecule [dihedral angle = 6.96 (5)°]. The imine and pyridine N atoms are syn, and the amine H atoms are anti. The latter arrangement allows for the formation of an intra-molecular N-H⋯N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water mol-ecules, and the latter forms O-H hydrogen bonds with the pyridine N and thione S atoms. These inter-actions lead to supra-molecular layers that stack along the a-axis direction with no specific inter-actions between them.

SUBMITTER: Mokhtaruddin NS

PROVIDER: S-EPMC4438841 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature

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Crystal structure of 3-methyl-pyridine-2-carbaldehyde 4-methyl-thio-semi-carba-zone monohydrate.

Mokhtaruddin Nur Shuhada Mohd NS Ravoof Thahira Begum S A TB Tahir Mohamed Ibrahim Mohamed MI Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150325 Pt 4

In the title hydrate, C9H12N4S·H2O (systematic name: 3-methyl-1-{(E)-[(3-methyl-pyridin-2-yl)methyl-idene]amino}-thio-urea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic mol-ecule [dihedral angle = 6.96 (5)°]. The imine and pyridine N atoms are syn, and the amine H atoms are anti. The latter arrangement allows for the formation of an intra-molecular N-H⋯N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water mol- ...[more]

PMID: 26029441

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