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Crystal structure and Hirshfeld surface analysis of methyl 4-[(E)-2-(5-bromo-2-meth-oxy-benzyl-idene)hydrazin-yl]-3-nitro-benzoate.


ABSTRACT: The title compound, C16H14BrN3O5, is a novel halogen (Br) substituted hydrazine derivative. The hydrazine derivatives were the group of compounds with the general structure, R1R2C=NNH2 (Uppal et al., 2011 ?), with the central RC=NNH2 moiety bridging two different groups on both sides. An all-trans configuration of the backbone (RC=NNH2) results in an extended mol-ecular conformation. The dihedral angle between the 5-bromo-2-meth-oxy-phenyl ring and the nitrophenyl ring is 4.4?(3)°. Intra-molecular N-H?O inter-actions form S(6) graph-set motifs, while C-H?O and C-H?N inter-actions form S(5) graph-set motifs. Symmetry-related mol-ecules are linked by C-H?O inter-molecular inter-actions forming an R21(10) graph-set motif. There are nearly face-to-face directional specific ?-? stacking inter-actions between the centroids of the nitrophenyl ring and the benzene ring of the 5-bromo-2-meth-oxy group [centroid-centroid distance = 3.6121?(5)?Å and slippage = 1.115?Å], which also contributes to the mol-ecular packing. The Hirshfeld surface analysis was performed in order to visualize, explore and qu-antify the inter-molecular inter-actions in the crystal lattice of the title compound.

SUBMITTER: Malek TJ 

PROVIDER: S-EPMC6127684 | BioStudies | 2018-01-01T00:00:00Z

REPOSITORIES: biostudies

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