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5-Diethyl-amino-2-{[2-(2,4-dinitro-phen-yl)hydrazin-1-yl-idene]meth-yl}phenol.

ABSTRACT: In the title compound, C(17)H(19)N(5)O(5), obtained from the condensation reaction of 4-diethyl-amino-2-hy-droxy-benzalde-hyde and 2,4-dinitro-phenyl-hydrazine, the two benzene rings are twisted by a dihedral angle of 1.75?(12)°. The nitro groups are slightly twisted with the respect to the benzene ring to which they are attached, making dihedral angles of 8.20?(15) and 5.78?(15)°. An intra-molecular O-H?N hydrogen bond occurs. In the crystal, mol-ecules are linked by pairs of inter-molecular N-H?O hydrogen bonds, forming dimers through R(2) (2)(12) rings. These dimers are further linked by C-H?O and C-H?? and weak slipped ?-? inter-actions [centroid-centroid distance = 3.743?(2)Å]. One of the ethyl groups is disordered over two positions, with occupancy factors in the ratio 0.72:0.28.

SUBMITTER: Zhao LX

PROVIDER: S-EPMC3011673 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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5-Diethyl-amino-2-{[2-(2,4-dinitro-phen-yl)hydrazin-1-yl-idene]meth-yl}phenol.

Zhao Lin-Xiu LX Li Gang-Shen GS

Acta crystallographica. Section E, Structure reports online 20101110 Pt 12

In the title compound, C(17)H(19)N(5)O(5), obtained from the condensation reaction of 4-diethyl-amino-2-hy-droxy-benzalde-hyde and 2,4-dinitro-phenyl-hydrazine, the two benzene rings are twisted by a dihedral angle of 1.75 (12)°. The nitro groups are slightly twisted with the respect to the benzene ring to which they are attached, making dihedral angles of 8.20 (15) and 5.78 (15)°. An intra-molecular O-H⋯N hydrogen bond occurs. In the crystal, mol-ecules are linked by pairs of inter-molecular N- ...[more]

PMID: 21589414

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2-[(1E)-[(Z)-2-({[(1Z)-[(E)-2-[(2-Hy-droxy-phen-yl)methyl-idene]hydrazin-1-yl-idene]({[(4-methyl-phen-yl)meth-yl]sulfan-yl})meth-yl]disulfan-yl}({[(4-methyl-phen-yl)meth-yl]sulfan-yl})methyl-idene)hydrazin-1-yl-idene]meth-yl]phenol: crystal structure, Hirshfeld surface analysis and computational study.

Project description:The complete mol-ecule of the title hydrazine carbodi-thio-ate derivative, C32H30N4O2S4, is generated by a crystallographic twofold axis that bis-ects the di-sulfide bond. The mol-ecule is twisted about this bond with the C-S-S-C torsion angle of 90.70?(8)° indicating an orthogonal relationship between the symmetry-related halves of the mol-ecule. The conformation about the imine bond [1.282?(2)?Å] is E and there is limited delocalization of ?-electron density over the CN2C residue as there is a twist about the N-N bond [C-N-N-C torsion angle = -166.57?(15)°]. An intra-molecular hydroxyl-O-H?N(imine) hydrogen bond closes an S(6) loop. In the crystal, methyl-ene-C-H??(tol-yl) contacts assemble mol-ecules into a supra-molecular layer propagating in the ab plane: the layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of H?H contacts, which contribute 46.7% of all contacts followed by H?C/C?H contacts [25.5%] reflecting, in part, the C-H??(tol-yl) contacts. The calculation of the inter-action energies confirm the importance of the dispersion term and the influence of the stabilizing H?H contacts in the inter-layer region.

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Project description:Mol-ecules of the title compound, C(34)H(38)N(4)O(2), lie across crystallographic inversion centres. The crystal packing can be described by alternating zigzag chains along the c axis in which the molecules are linked by van der Waals interactions. There is an intra-molecular O-H?N hydrogen bond and the two benzene rings in the asymmetric unit make a dihedral angle of 79.81?(6)°.

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