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Crystal structure of 3-benzyl-1-[(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)amino]-thio-urea.

ABSTRACT: In the title compound, C18H19N3S, the dihedral angle between the planes of the benzene rings is 58.63 (8)°. The six-membered ring bonded to the thio-semicarbazide group (r.m.s. deviation = 0.038 Å) adopts a sofa conformation, with one of the methyl-ene-group C atoms as the flap. A short intra-molecular N-H⋯N contact is observed. In the crystal, mol-ecules are linked by weak N-H⋯S inter-actions to generate C(4) chains propagating in the [010] direction, with adjacent mol-ecules related by glide symmetry.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC4719930 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 3-(prop-2-en-1-yl)-1-{[(1E)-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]amino}-thio-urea.

Project description:In the title compound, C14H17N3S, the dihedral angle between the planes of the benzene ring and the thio-semicarbazone group (r.m.s. deviation = 0.031 Å) is 8.45 (4)°. A short intra-molcular N-H⋯N contact is seen. In the crystal, weak N-H⋯S hydrogen bonds connect the mol-ecules into C(4) chains propagating in the [010] direction, with adjacent mol-ecules in the chain related by 21 screw-axis symmetry.

| S-EPMC4719931 | biostudies-literature

2-[(E)-4-Meth-oxy-benzyl-idene]-1,2,3,4-tetra-hydro-naphthalen-1-one.

Project description:Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C(18)H(16)O(2). Mol-ecule B is virtually superimposable upon A. Minor differences are noted in the dihedral angles between the terminal benzene rings of 56.03 (10) and 54.62 (10)°, and in the orientations of meth-oxy groups with respect to the benzene rings to which they are attached [C-O-C-C torsion angles = 169.11 (19) and -172.37 (18)°]. The cyclo-hexene ring of each fused ring system has a screw-boat conformation. In the crystal, C-H⋯π inter-actions assemble mol-ecules into a supra-molecular array in the ab plane.

| S-EPMC3393990 | biostudies-literature

Crystal structure of <i>N</i>-ethyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amide.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705?(5):0.295?(5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetra-lone fragments amount to 0.4572?(17) and 0.4558?(15)?Å. The N-N-C-N fragments are not planar and torsion angles are -9.4?(2) and 8.3?(2)°. In the crystal, the mol-ecules are linked by weak N-H?S inter-actions into chains along [100] with graph-set motif C(4) and connected by weak N-H?S and C-H?S inter-actions, forming R21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H?H (64.20%), H?S (12.60%) and H?C (12.00%) inter-actions. The crystal packing resembles a herringbone arrangement when viewed along [001].

| S-EPMC5290584 | biostudies-literature

(2E)-2-(Thio-phen-2-yl-methyl-idene)-1,2,3,4-tetra-hydro-naphthalen-1-one.

Project description:In the title compound, C(15)H(12)OS, the cyclo-hexene ring has a twisted boat conformation with the C atom between the ketone and methyl-ene atom and this methyl-ene C atom lying 0.280?(3) and 0.760?(3)?Å, respectively, from the plane through the remaining four atoms (r.m.s. deviation = 0.004?Å). The dihedral angle between the benzene and thio-phene rings [21.64?(9)°] indicates an overall twist in the mol-ecule. The thio-phene S and ketone O atoms are anti, an orientation that allows the close approach of these atoms [3.3116?(17)?Å] in the crystal structure and which leads to the formation of helical supra-molecular chains along the c axis.

| S-EPMC3394074 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbothio-amide.

Project description:The mol-ecular structure of the title compound, C(11)H(13)N(3)S, is not planar: the maximum deviation from the mean plane of the non-H atoms is 0.521?(2)?Å for an aliphatic C atom, which corresponds to an envelope conformation for the non-aromatic ring. The hydrazinecarbothio-amide substituent and the benzene ring have maximum deviations from the mean planes through the non-H atoms of 0.0288?(16) and 0.0124?(27)?Å, respectively, and the dihedral angle between the two planes is 8.84?(13)°. In the crystal, mol-ecules are linked into chains along [1[Formula: see text]0] by pairs of N-H?S hydrogen bonds between mol-ecules related by centres of symmetry.

| S-EPMC3415020 | biostudies-literature

Crystal structure of 3-benzyl-1-[(cyclo-hexyl-idene)amino]-thio-urea.

Project description:The conformation of the title compound, C14H19N3S, is partially determined by an intra-molecular N-H⋯N hydro-gen-bond inter-action, although the N-H⋯N angle of 108° is quite small. The cyclo-hexyl-idene ring has a chair conformation and its mean plane is inclined to the benzene ring by 46.30 (8)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers, with an R 2 (2)(8) ring motif. The dimers are reinforced by pairs of C-H⋯S hydrogen bonds, and are linked by further weak C-H⋯S hydrogen bonds, forming chains propagating along [100].

| S-EPMC4719888 | biostudies-literature

Crystal structure of cis-bis-[4-phenyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amidato-?(2) N (1),S]nickel(II) monohydrate tetra-hydro-furan disolvate.

Project description:The reaction of Ni(II) acetate tetra-hydrate with the ligand 4-phenyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amide in a 2:1 molar ratio yielded the title compound, [Ni(C16H16N3S)2]·2C4H8O·H2O. The deprotonated ligands act as N,S-donors, forming five-membered metallacycles with the metal ion exhibiting a cis coordination mode unusual for thio-semicarbazone complexes. The Ni(II) ion is four-coordinated in a tetra-hedrally distorted square-planar geometry. Trans-arranged anagostic C-H?Ni inter-actions are observed. In the crystal, the complex mol-ecules are linked by water mol-ecules through N-H?O and O-H?S hydrogen-bonding inter-actions into centrosymmetric dimers stacked along the c axis, forming rings of graph-set R 4 (4)(12). Classical O-H?O hydrogen bonds involving the water and tetra-hydro-furan solvent mol-ecules as well as weak C-H?? inter-actions are also present.

| S-EPMC4158541 | biostudies-literature

3-Benzyl-6-benzyl-amino-1-methyl-5-nitro-1,2,3,4-tetra-hydro-pyrimidine.

Project description:In the title compound, C(19)H(22)N(4)O(2), the tetra-hydro-pyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetra-hydro-pyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group.

| S-EPMC2983565 | biostudies-literature

1-(2,4-Dinitro-phen-yl)-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazine.

Project description:In the title compound, C(14)H(14)N(4)O(4), the dihedral angle between the benzene rings is 10.42?(8)°. The nitro groups make dihedral angles of 5.3?(2) and 6.47?(15)° with their parent ring and are oriented at 11.2?(3)° with respect to each other. An intra-molecular N-H?O hydrogen bond completes an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?O inter-actions, thus forming (010) chains in which R(2) (2)(13) ring motifs are present. There also exist aromatic ?-? stacking inter-actions [centroid-centroid separation = 3.7046?(9)?Å].

| S-EPMC3007257 | biostudies-literature

[2-(Benzyl-idene-amino)-4,5,6,7-tetra-hydro-benzo[b]thio-phen-3-yl](phen-yl)methanone.

Project description:In the title compound, C22H19NOS, the cyclo-hexene ring of the tetra-hydro-benzo-thio-phenyl ring system adopts a slightly distorted half-chair conformation and is twisted slightly [7.5?(8)° for the major disorder component] from the mean plane of the thio-phene ring. The dihedral angles between the mean planes of the thio-phene ring and the phenyl rings are 65.7?(3) and 8.3?(4)°. The phenyl rings are twisted with respect to each other by 73.8?(7)°. Disorder was modeled for four C atoms of the cyclo-hexene ring over two sets of sites with an occupancy ratio of 0.659?(2):0.341?(2). In the crystal, a single weak C-H?O inter-action links the mol-ecules into [001] chains.

| S-EPMC4011224 | biostudies-literature

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