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Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethyl-idene]-N-ethyl-hydra-zine-1-carbo-thio-amide.

ABSTRACT: In the title compound, C12H15N3O2S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515?(14)?Å], the N-N-C(=S)-N fragment is also nearly planar [the maximum deviation being 0.0480?(10)?Å], and the dihedral angle between their mean planes is 23.49?(10)°. In the crystal, mol-ecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the mol-ecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methyl-ene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5.

SUBMITTER: de Oliveira AB

PROVIDER: S-EPMC4350709 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of (Z)-2-(1-benzyl-2-oxoindolin-3-yl-idene)-N-phenyl-hydra-zine-1-carbo-thio-amide.

Project description:The title compound, C22H18N4OS, crystallized with four independent mol-ecules (A, B, C and D) in the asymmetric unit. All four mol-ecules have a Z conformation about the C=N bond with the benzyl ring being inclined to the indoline ring mean planes by 73.4 (2), 77.9 (2), 73.2 (2) and 77.2 (2)° in mol-ecules A, B, C and D, respectively. In mol-ecules A and B, the phenyl ring is inclined to the mean plane of the indoline ring mean plane by 12.0 (2) and 12.2 (2)°, respectively. However, in mol-ecules C and D, the same dihedral angles are larger, viz. 37.3 (2) and 36.4 (2)°, respectively. Consequently, the benzyl and phenyl rings are almost normal to one another in mol-ecules A and B [dihedral angles = 80.3 (3) and 87.1 (3)°, respectively], while in mol-ecules C and D, the same dihedral angles are only 48.8 (2) and 43.8 (3)°, respectively. There is an intra-molecular N-H⋯O hydrogen bond in each mol-ecule with an S(6) ring motif. There are also short intra-molecular N-H⋯N and C-H⋯S contacts in each mol-ecule. In the crystal, mol-ecules are linked via C-H⋯S hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a final BASF value of 0.110 (1).

| S-EPMC4350691 | biostudies-literature

Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethyl-idene]-N-methyl-hydrazine-1-carbo-thio-amide.

Project description:In the title compound, C11H13N3O2S, there is a short intra-molecular N-H⋯N contact. The benzo[d][1,3]dioxole ring system is approximately planar (r.m.s. deviation = 0.025 Å) and makes a dihedral angle of 56.83 (6)° with the mean plane of the methyl-thio-semicarbazone fragment [-N-N-C(=S)-N-C; maximum deviation = 0.1111 (14) Å for the imino N atom]. In the crystal, mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, forming inversion dimers. The dimers are connected by N-H⋯S hydrogen bonds into layers parallel to (100). The H atoms of both methyl groups are disordered over two sets of sites and were refined with occupancy ratios of 0.5:0.5 and 0.75:0.25.

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2-Cyclo-heptyl-idene-N-phenyl-hydrazine-carbo-thio-amide.

Project description:In the title compound, C14H19N3S, the seven-membered cyclo-heptane ring adopts a chair conformation. An intra-molecular N-H⋯N hydrogen bond [graph-set motif S(5)] is present in the N-N-C-N chain between the ring systems. An intra-molecular C-H⋯S contact also occurs. In the crystal, pairs of mol-ecules form centrosymmetric dimers through N-H⋯S hydrogen bonds [graph-set R 2 (2)(8)]. These dimers are connected by C-H⋯S inter-actions with an R 2 (2)(14) motif.

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Crystal structures of 2-(benzene-carbo-thio-yloxy)ethyl benzene-carbo-thio-ate and 2-(benzene-carbo-thio-yloxy)ethyl benzoate.

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| S-EPMC5730289 | biostudies-other

Crystal structure of (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methyl-idene]hydrazine-carbo-thio-amide.

Project description:In the title compound, C12H11N3O2S, the dihedral angle between the 4H-chromen-4-one ring system and the -CH=N-NH-CS-NH- unit is 6.22?(1)°. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(14) loops. The dimers are reinforced by a pair of C-H?O inter-actions, which generate R 2 (2)(10) loops.

| S-EPMC4257262 | biostudies-literature

Crystal structure of (E)-2-[4-(4-hy-droxy-phen-yl)butan-2-yl-idene]hydrazine-1-carbo-thio-amide.

Project description:The title compound, C11H15N3OS, is a thio-semicarbazone derivative of the raspberry ketone rheosmin [systematic name: 4-(4-hy-droxy-phen-yl)butane-2-one]. The mol-ecule deviates from planarity, with the bridging C-C-C=N torsion angle equal to -101.3 (2)°. The maximum deviation from the mean plane of the non-H atoms of the thio-semicarbazone fragment [C=N-N-C(= S)-N] is 0.085 (5) Å for the Schiff base N atom, and the dihedral angle between this mean plane and the aromatic ring is 50.31 (8)°. In the crystal, mol-ecules are linked by N-H⋯O, N-H⋯S and O-H⋯S hydrogen bonds, forming a three-dimensional structure, with the mol-ecules stacked along [011].

| S-EPMC4331873 | 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

N-Ethyl-2-[1-(2-hy-droxy-naphthalen-1-yl)ethyl-idene]hydrazinecarbo-thio-amide.

Project description:In the title compound, C15H17N3OS, the dihedral angle between the mean planes of the 2-hy-droxy-napthyl ring system and the hydrazinecarbo-thio-amide group is 73.7?(3)°. In the crystal, weak O-H?S and C-H?O inter-actions and ?-? stacking inter-actions involving one of the hy-droxy-napthyl rings with a centroid-centroid distance of 3.6648?(14)?Å are observed, forming infinite chains along [010]. In addition, N-H?S inter-actions occur.

| S-EPMC4051082 | biostudies-literature

Crystal structures of two hydrazinecarbo-thio-amide derivatives: (E)-N-ethyl-2-[(4-oxo-4H-chromen-3-yl)methyl-idene]hydrazinecarbo-thio-amide hemi-hydrate and (E)-2-[(4-chloro-2H-chromen-3-yl)methyl-idene]-N-phenyl-hydrazinecarbo-thio-amide.

Project description:The title compounds, C13H13N3O2S·0.5H2O, (I), and C17H14ClN3OS, (II), are hydrazinecarbo-thio-amide derivatives. Compound (I) crystallizes with two independent mol-ecules (A and B) and a water mol-ecule of crystallization in the asymmetric unit. The chromene moiety is essentially planar in mol-ecules A and B, with maximum deviations of 0.028 (3) and 0.016 (3) Å, respectively, for the carbonyl C atoms. In (II), the pyran ring of the chromene moiety adopts a screw-boat conformation and the phenyl ring is inclined by 61.18 (9)° to its mean plane. In the crystal of (I), bifurcated N-H⋯O and C-H⋯O hydrogen bonds link the two independent mol-ecules forming A-B dimers with two R 2 (1)(6) ring motifs, and R 2 (2)(10) and R 2 (2)(14) ring motifs. In addition to these, the water mol-ecule forms tetra-furcated hydrogen bonds which alternately generate R 4 (4)(12) and R 6 (6)(22) graph-set ring motifs. There are also π-π [inter-centroid distances = 3.5648 (14) and 3.6825 (15) Å] inter-actions present, leading to the formation of columns along the c-axis direction. In the crystal of (II), 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 linked by C-H⋯π inter-actions, forming ribbons lying parallel to (210).

| S-EPMC4350706 | biostudies-literature

Crystal structure of (E)-2-[3-(tert-but-yl)-2-hy-droxy-benzyl-idene]-N-cyclo-hexyl-hydrazine-1-carbo-thio-amide.

Project description:In the title compound, C18H27N3OS, the cyclo-hexane ring has a chair conformation. The azomethine C=N double bond has an E configuration. The nearly planar hydrazinecarbo-thio-amide moiety and substituted benzene ring are twisted by 31.13?(5)° relative to each other. The amide moiety and the cyclo-hexane ring are almost perpendicular to each other; a similar conformation was previously observed in reported structures. In the crystal, mol-ecules are linked by N-H?S hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif.

| S-EPMC6176448 | biostudies-literature

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