Crystal structure of 2-ethyl-quinazoline-4(3H)-thione.
ABSTRACT: In the title compound, C10H10N2S, all non-H atoms are almost coplanar [maximum deviation = 0.103?(1)?Å]. In the crystal, N-H?S inter-actions form R 2 (2)(8) rings linking pairs of mol-ecules related by inversion. The mol-ecular pairs are stacked along . A herringbone arrangement of pairs in the  direction forms layers parallel to (010).
Project description:In the title compound, C(10)H(10)N(2)O(2), all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016?Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds. Chains along  are buiilt up by ?-? inter-actions [centroid-centroid distance = 3.602?(1)?Å] between the benzene and piperazine rings of adjacent mol-ecules.
Project description:The crystal structure of the title compound, C(12)H(11)NS, features parallel chains of alternating N-H?S hydrogen-bonded mirror-image conformers along [10[Formula: see text]]. The mol-ecular conformation is that of an envelope, with all of the framework atoms except one close to a mean plane (rms deviation 0.054?Å); one C atom of the cyclo-hexene-thione ring forms the envelope flap, which makes a dihedral angle of 48.6?(1)° with the rest of the mol-ecule. There is a ?-?* inter-action between pairs of enanti-omers in adjacent chains; the distance between parallel planes is 3.466?(1)?Å.
Project description:In the title compound, C(8)H(6)N(2)O(2), inter-molecular N-H?O hydrogen bonds involving the amine and carbonyl groups create centrosymmetric dimers between adjacent nearly coplanar mol-ecules. These dimers are further connected by weak N-H?O hydrogen bonds, forming a two-dimensional network. Mol-ecules are packed in the crystal structure with adjacent benzene and pyrimidine rings approximately coplanar; the centroid-centroid separation is 3.863?Å and the dihedral angle between the mean planes is 0.64°, indicating the presence of weak inter-molecular face-to-face ?-? stacking inter-actions.
Project description:In the title mol-ecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0?(5)° with the benzene ring. The meth-oxy group is approximtely coplanar with the benzene ring with a C C-O-Cmeth-yl torsion angle of 4.7?(3)°. In the crystal, N-H?S hydrogen bonds connect pairs of inversion-related mol-ecules, which are in turn connected by N-H?N hydrogen bonds into chains of rings along . Weak C-H?O hydrogen bonds connect these chains into a two-dimensional network parallel to (-102).
Project description:In the title compound, C14H11N3OS, the ace-naphthyl-ene ring system and hydrazinecarbo-thio-amide unit (=N-NH-C=S-NH-) are essentially coplanar [with maximum deviations from their mean planes of -0.009?(2) and 0.033?(2)?Å, respectively], and make a dihedral angle of 1.59?(9)°. The mol-ecular conformation is stabilized by two weak intra-molecular hydrogen bonds (N-H?O and N-H?N), which generate S(6) and S(5) ring motifs. In the crystal, mol-ecules are linked by N-H?S hydrogen bonds, forming chains along . The chains are linked via pairs of C-H?O hydrogen bonds, enclosing R (2) 2(10) ring motifs, and C-H?? inter-actions, forming a three-dimensional framework. The absolute structure of the title compound was determined by resonant scattering.
Project description:The non-H atoms of the title mol-ecule, C10H10N2O, are essentially coplanar, with a maximum deviation of 0.046?(4)?Å for the O atom. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming chains along . In addtion, weak C-H?? inter-actions and ?-? stacking inter-actions between benzene and pyrimidine rings, with a centroid-centroid distance of 3.730?(3)?Å, link the chains, forming a two-dimensional network parallel to (001).
Project description:The title compound C(7)H(5)N(3)S(2), occurs as the thione tautomer in the solid state; the dihedral angle between the pyridine and thia-diazole ring planes is 2.08?(6)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating C(8) chains propagating in .
Project description:The crystal structure of the title compound, C<sub>11</sub>H<sub>10</sub>N<sub>4</sub>, comprises mol-ecules in a <i>trans</i> conformation for which all the atoms are located in general positions. The six-membered rings are coplanar and this arrangement might be stabilized by intra-molecular N-H?N hydrogen bonding. In the crystal, the mol-ecules are linked into helical chains parallel to the <i>b</i> axis <i>via</i> N-H?N hydrogen bonding. The mol-ecular packing shows a herringbone-like pattern along the <i>a</i> axis. Comparison of the X-ray powder diffraction with that calculated from single crystal data proves that a pure crystalline phase was obtained and UV-Vis measurements reveal that only the <i>trans</i> isomer is present.
Project description:The title compound, C(4)H(6)N(2)S(3), has two very similar mol-ecules per asymmetric unit. The nine non-H atoms in each mol-ecule are coplanar, both having comparable r.m.s. deviations of 0.002?Å. The main inter-est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter-actions of various kinds, viz. S?S, C-H??, ?-? [centroid-centroid distance = 3.8958?(13)?Å] and C-S?? [3.7271?(11)?Å], which act as the major driving force for the arrangement of mol-ecules in the structure. The role of long, though highly directional, S?S contacts (d > 3.60?Å), and their relevance to the stability of the structure is discussed.
Project description:The equimolar reaction between 4-(di-methyl-amino)-benzaldehyde and 2-acetyl-thio-phene in basic ethano-lic solution yields the title compound, C15H15NOS, whose mol-ecular structure matches the asymmetric unit. The mol-ecule is not planar, the dihedral angle between the aromatic and the thio-phene rings being 11.4?(2)°. In the crystal, mol-ecules are linked by C-H?O and weak C-H?S inter-actions along , forming R22 (8) rings, and by weak C-H?O inter-actions along , forming chains with a C(6) graph-set motif. In addition, mol-ecules are connected into centrosymmetric dimers by weak C-H?? inter-actions, as indicated by the Hirshfeld surface analysis. The most important contributions for the crystal structure are the H?H (46.50%) and H?C (23.40%) inter-actions. The crystal packing resembles a herringbone arrangement when viewed along . A mol-ecular docking calculation of the title compound with the neuraminidase enzyme was carried out. The enzyme shows (ASN263)N-H?O, (PRO245)C-H?Cg(thio-phene ring) and (AGR287)C-H?N inter-molecular inter-actions with the title compound. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0181?(8).