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The title compound, C13H16N4O3S2·H2O, crystallizes in a `folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C—H
O hydrogen bond, and an N—HO hydrogen-bonding interaction involving the lattice water molecule. The packing involves N—HN, N—HO, O—HN and O—HO hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).
O hydrogen bond, and an N—HO hydrogen-bonding interaction involving the lattice water molecule. The packing involves N—HN, N—HO, O—HN and O—HO hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).organic compoundsOpen access
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In the title compound, C14H13N5OS, the dihedral angle between the fused ring system (r.m.s. deviation = 0.028 Å) and the phenyl ring is 48.24 (4)°. The molecule features both an intramolecular N—HO and an N—HN hydrogen bond. In the crystal, molecules are linked by N—HO and N—HN hydrogen bonds, generating a three-dimensional network. A weak N—Hπ interaction is also observed.
O and an N—HN hydrogen bond. In the crystal, molecules are linked by N—HO and N—HN hydrogen bonds, generating a three-dimensional network. A weak N—Hπ interaction is also observed.Keywords: crystal structure.
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The title compound, C6H6N4S, crystallizes with two independent molecules, A and B, in the asymmetric unit. Both independent molecules are almost planar [maximum deviations of 0.068 (6) Å in molecule A and 0.079 (6) Å in molecule B]. In the crystal, molecules A and B are linked by N—HS, N—HN and C—HS hydrogen bonds, forming a three-dimensional network.
S, N—HN and C—HS hydrogen bonds, forming a three-dimensional network.data reportsOpen access
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In the title molecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C—N—C—C torsion angle = −4.1 (2)°], while the cyclohexylsulfanyl portion protrudes from this plane [N—C—C—S torsion angle = −40.8 (6)°]. In the crystal, alternating pairwise N—HO and N—HN 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 cyclohexyl 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).
O and N—HN 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 cyclohexyl 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).
