Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarba-zone monohydrate

Nur Shuhada Mohd Mokhtaruddin; Thahira Begum S A Ravoof; Mohamed Ibrahim Mohamed Tahir; Edward R T Tiekink; W. T A Harrison

doi:10.1107/S2056989015005034

Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarba-zone monohydrate

Nur Shuhada Mohd Mokhtaruddin, Thahira Begum S A Ravoof, Mohamed Ibrahim Mohamed Tahir^*, Edward R T Tiekink, W. T A Harrison (Editor)

^*Corresponding author for this work

Chemistry

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Abstract

In the title hydrate, C₉H₁₂N₄S·H₂O (systematic name: 3-methyl-1-{(E)-[(3-methylpyridin-2-yl) methylidene]amino}-thiourea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic molecule [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 intramolecular N - H⋯ N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter forms O - H hydrogen bonds with the pyridine N and thione S atoms. These interactions lead to supramolecular layers that stack along the a-axis direction with no specific interactions between them.

Original language	English
Pages (from-to)	o253-o254
Number of pages	2
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	71
Issue number	4
Early online date	25 Mar 2015
DOIs	https://doi.org/10.1107/S2056989015005034
Publication status	Published - 1 Apr 2015

Keywords

Crystal structure
Hydrogen bonding
Thiosemicarbazone

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Crystal structure 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarbazone monohydrate
© 2015 Mokhtaruddinet al. Licence: Creative Commons Attribution (CC-BY) https://creativecommons.org/licenses/by/4.0/
Final published version, 667 KBLicence: CC BY

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title = "Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarba-zone monohydrate",

abstract = "In the title hydrate, C9H12N4S·H2O (systematic name: 3-methyl-1-{(E)-[(3-methylpyridin-2-yl) methylidene]amino}-thiourea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic molecule [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 intramolecular N - H⋯ N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter forms O - H hydrogen bonds with the pyridine N and thione S atoms. These interactions lead to supramolecular layers that stack along the a-axis direction with no specific interactions between them.",

keywords = "Crystal structure, Hydrogen bonding, Thiosemicarbazone",

author = "Mokhtaruddin, {Nur Shuhada Mohd} and Ravoof, {Thahira Begum S A} and Tahir, {Mohamed Ibrahim Mohamed} and Tiekink, {Edward R T} and Harrison, {W. T A}",

note = "Acknowledgements The research was funded by Universiti Putra Malaysia (UPM) under research University Grant Schemes (RUGS No. GP-IBT/2013/9419400), the Malaysian Fundamental Research Grant Scheme (FRGS No. 01-02-13-1344FR) and the Science Fund (Science Fund No. 06–01-04-SF810). NSMM wishes to thank UPM for the award of a Graduate Research Fellowship.",

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AU - Mokhtaruddin, Nur Shuhada Mohd

AU - Ravoof, Thahira Begum S A

AU - Tahir, Mohamed Ibrahim Mohamed

AU - Tiekink, Edward R T

A2 - Harrison, W. T A

N1 - Acknowledgements The research was funded by Universiti Putra Malaysia (UPM) under research University Grant Schemes (RUGS No. GP-IBT/2013/9419400), the Malaysian Fundamental Research Grant Scheme (FRGS No. 01-02-13-1344FR) and the Science Fund (Science Fund No. 06–01-04-SF810). NSMM wishes to thank UPM for the award of a Graduate Research Fellowship.

PY - 2015/4/1

Y1 - 2015/4/1

N2 - In the title hydrate, C9H12N4S·H2O (systematic name: 3-methyl-1-{(E)-[(3-methylpyridin-2-yl) methylidene]amino}-thiourea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic molecule [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 intramolecular N - H⋯ N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter forms O - H hydrogen bonds with the pyridine N and thione S atoms. These interactions lead to supramolecular layers that stack along the a-axis direction with no specific interactions between them.

AB - In the title hydrate, C9H12N4S·H2O (systematic name: 3-methyl-1-{(E)-[(3-methylpyridin-2-yl) methylidene]amino}-thiourea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic molecule [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 intramolecular N - H⋯ N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter forms O - H hydrogen bonds with the pyridine N and thione S atoms. These interactions lead to supramolecular layers that stack along the a-axis direction with no specific interactions between them.

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KW - Hydrogen bonding

KW - Thiosemicarbazone

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Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarba-zone monohydrate

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