Crystal structure of bis{N-methyl-N′-[3-(4-methoxyphenyl)-1-methylpropane-1-ylidene]carbamohydrazonothioato}zinc(II), C26H36N6O2S2Zn

The title thiourea derivative, C17H19N3OS, adopts a U-shaped conformation with the dihedral angle between the terminal aromatic rings being 73.64 (5)°. The major twist in the molecule occurs about the ethane bond with the Ci—Ce—Ce—Cb torsion angle being −78.12 (18)°; i = imine, e = ethane and b = benzene. The configuration about the imine bond is E, the N-bound H atoms lie on opposite sides of the molecule and an intramolecular amine-N—H...N(imine) hydrogen bond is evident. In the molecular packing, hydroxyl-O—H...S(thione) and amine-N—H...O hydrogen bonding feature within a linear, supramolecular chain. The chains are connected into a layer in the ab plane by a combination of methylene-C—H...S(thione), methylene-C—H...O(hydroxyl), methyl-C—H...π(phenyl) and phenyl-C—H...π(hydroxybenzene) interactions. The layers stack without directional interactions between them. The analysis of the calculated Hirshfeld surface highlights the presence of weak methyl-C—H...O(hydroxyl) and H...H interactions in the inter-layer region. Computational chemistry indicates that dispersion energy is the major contributor to the overall stabilization of the molecular packing.

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1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study

Tan

Kwong

Crouse

et al. 2021

Acta Cryst E

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Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study

Tan¹,

Kwong²,

Crouse³

et al. 2021

Acta Cryst E

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The title zinc bis(thiosemicarbazone) complex, [Zn(C22H17N4O2S)2], comprises two N,S-donor anions, leading to a distorted tetrahedral N2S2 donor set. The resultant five-membered chelate rings are nearly planar and form a dihedral angle of 73.28 (3)°. The configurations about the endocyclic- and exocyclic-imine bonds are Z and E, respectively, and that about the ethylene bond is E. The major differences in the conformations of the ligands are seen in the dihedral angles between the chelate ring and nitrobenzene rings [40.48 (6) cf. 13.18 (4)°] and the N-bound phenyl and nitrobenzene ring [43.23 (8) and 22.64 (4)°]. In the crystal, a linear supramolecular chain along the b-axis direction features amine-N—H...O(nitro) hydrogen bonding. The chains assemble along the 21-screw axis through a combination of phenyl-C—H...O(nitro) and π(chelate ring)–π(phenyl) contacts. The double chains are linked into a three-dimensional architecture through phenyl-C—H...O(nitro) and nitro-O...π(phenyl) interactions.

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Crystal structure of bis{N′-[1,3-diphenylprop-2-en-1-ylidene]-N-phenylcarbamohydrazonothioato}zinc(II), C₄₄H₃₆N₆S₂Zn

Tan,

Crouse,

Tan

et al. 2023

Zeitschrift Für Kristallographie - New Crystal Structures

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Crystal structure of bis{N-methyl-N′-[3-(4-methoxyphenyl)-1-methylpropane-1-ylidene]carbamohydrazonothioato}zinc(II), C₂₆H₃₆N₆O₂S₂Zn

Abstract: C26H36N6O2S2Zn, triclinic, P1̄ (no. 2), a = 9.1777(5) Å, b = 12.3828(7) Å, c = 13.3137(7) Å, α = 102.157(5)°, β = 101.395(4)°, γ = 100.771(4)°, V = 1408.14(14) Å3, Z = 2, Rgt(F) = 0.0489, wRref(F2) = 0.1147, T = 100(2) K.

Cited by 3 publications

References 15 publications

1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study

1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study

Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study

Crystal structure of bis{N′-[1,3-diphenylprop-2-en-1-ylidene]-N-phenylcarbamohydrazonothioato}zinc(II), C₄₄H₃₆N₆S₂Zn

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Crystal structure of bis{N-methyl-N′-[3-(4-methoxyphenyl)-1-methylpropane-1-ylidene]carbamohydrazonothioato}zinc(II), C26H36N6O2S2Zn

Abstract: C26H36N6O2S2Zn, triclinic, P1̄ (no. 2), a = 9.1777(5) Å, b = 12.3828(7) Å, c = 13.3137(7) Å, α = 102.157(5)°, β = 101.395(4)°, γ = 100.771(4)°, V = 1408.14(14) Å3, Z = 2, Rgt(F) = 0.0489, wRref(F2) = 0.1147, T = 100(2) K.

Cited by 3 publications

References 15 publications

1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study

1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study

Bis{N′-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study

Crystal structure of bis{N′-[1,3-diphenylprop-2-en-1-ylidene]-N-phenylcarbamohydrazonothioato}zinc(II), C44H36N6S2Zn

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Crystal structure of bis{N-methyl-N′-[3-(4-methoxyphenyl)-1-methylpropane-1-ylidene]carbamohydrazonothioato}zinc(II), C₂₆H₃₆N₆O₂S₂Zn

Crystal structure of bis{N′-[1,3-diphenylprop-2-en-1-ylidene]-N-phenylcarbamohydrazonothioato}zinc(II), C₄₄H₃₆N₆S₂Zn