Abstract
In this paper we reported the crystal structure of 2-[methylthio(morpholino)methylene]malononitrile (C9H11N3OS). The compound was obtained by crystallization reaction between 2-(bis(methylthio)methylene)malononitrile and morpholine. The structure of compound C9H11N3OS was identified by performing X-ray diffraction analysis. Suitable crystals were grown by slow crystallisation from ethanol for 24h. The compound C9H11N3OS crystallized in an orthorhombic crystal system with a space group of Pna21. In the title compound, C9H11N3OS, the two cyano groups and the morpholinyl ring adopt a cis-trans configuration of the C=C bond, showing an Z, E configuration. The morpholine ring is adopting chair conformation. In the compound C9H11N3OS, the central fragment S1/N3/C2/C9, the morpholine ring O6/N3/O4/C5/C7/C8 and the 1,1-dicyanomethylen fragment N11/N13/C9/C10/C12 are almost planar. The central fragment makes dihedral angle of 23.11 (15)° with the 1,1-dicyano methylen fragment. The morpholine ring is twisted out of the plane of the central fragment as seen in the value of the C8—N3—C2—S1 torsional angle of 33.1 (3)°. The dihedral angle between the central fragment and the morpholine ring is 35.26 (12)°. In the crystal structure a weak intramolecular hydrogen bond C8—H(8 2)…S1 has been observed and intermolecular classical C(4)—H(41)...S(1), C(5—H(52)...S(1) and weak C(8)—(H81)...O(6) hydrogen bonds link the molecules into chains along the a axis.
Published Version
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