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Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]-2-(cyclo-hexyl-sulfan-yl)acetamide.

ABSTRACT: In the title mol-ecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C-N-C-C torsion angle = -4.1?(2)°], while the cyclo-hexyl-sulfanyl portion protrudes from this plane [N-C-C-S torsion angle = -40.8?(6)°]. In the crystal, alternating pairwise N-H?O and N-H?N hydrogen bonds across inversion centres form chains along [101], which are associated into stepped layers via offset ?-? stacking between pyridyl rings [centroid-centroid distance = 3.566?(1)?Å]. The cyclo-hexyl group and the two atoms of the S-C bond attached to it are disordered over two sets of sites with site-occupancy factors of 0.8845?(18) and 0.1155?(18).

SUBMITTER: Mague JT

PROVIDER: S-EPMC4186101 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]-2-(cyclo-hexyl-sulfan-yl)acetamide.

Mague Joel T JT Mohamed Shaaban K SK Akkurt Mehmet M Hussein Bahgat R M BR Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140820 Pt 9

In the title mol-ecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C-N-C-C torsion angle = -4.1 (2)°], while the cyclo-hexyl-sulfanyl portion protrudes from this plane [N-C-C-S torsion angle = -40.8 (6)°]. In the crystal, alternating pairwise N-H⋯O and N-H⋯N hydrogen bonds across inversion centres form chains along [101], which are associated into stepped layers via offset π-π stacking between pyridyl rings [centroid-centroid distance = 3.566 (1) Å]. The cyclo- ...[more]

PMID: 25309209

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