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Crystals 2017, 7(1), 19; doi:10.3390/cryst7010019

Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide

1
Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan
2
School of Pharmacy, Hajvery University, 43-52 Industrial Area, Gulberg-III, Lahore 54000, Pakistan
3
Bio-21 Institute, School of Chemistry, University of Melbourne, Parkville-3052, Australia
4
Department of Organic Chemistry and CIBER-BBN, Networking Centre on Bioengineering, Biomaterials and Nanomedicine, Barcelona Science Park, University of Barcelona, Barcelona 08028, Spain
5
School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4001, South Africa
*
Authors to whom correspondence should be addressed.
Academic Editor: Helmut Cölfen
Received: 19 August 2016 / Revised: 4 January 2017 / Accepted: 5 January 2017 / Published: 12 January 2017
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Abstract

The crystal structure of m-methoxy-N′-(m-anisoyl)-N-phenylbenzohydrazide has been determined by means of single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P 21/c with unit cell parameters: a = 8.7338(1), b = 24.5602(3), c = 9.6929(1) Å, β = 113.186(2)°, V = 1911.23(4) Å3, Z = 4. The dihedral angles between the mean plane of the central benzene ring and two terminal aromatic rings are 72.44(4)° and 89.90(4)°, respectively. The two methoxyphenyl rings are orthogonal with a dihedral angle of 89.74(4)°. The crystal packing is stabilized by a combination of N–HO intermolecular hydrogen bonding and weak intermolecular C–HO interactions. The X-ray structure was compared with the optimized counterpart calculated by the B3LYP/6-311G basis set and the results showed that the optimized geometry can reproduce the crystal structure parameters well. View Full-Text
Keywords: crystal; diacylhydrazine; computation crystal; diacylhydrazine; computation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Arshad, I.; Yameen, J.; Saeed, A.; White, J.M.; Albericio, F. Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide. Crystals 2017, 7, 19.

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