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

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)°,...

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Main Authors:	Ifzan Arshad, Javeria Yameen, Aamer Saeed, Jonathan M. White, Fernando Albericio
Format:	Article
Language:	English
Published:	MDPI AG 2017-01-01
Series:	Crystals
Subjects:	crystal diacylhydrazine computation
Online Access:	http://www.mdpi.com/2073-4352/7/1/19

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spelling	doaj-a18dc61f7c8648efb5f454770e4a120a2020-11-24T20:59:11ZengMDPI AGCrystals2073-43522017-01-01711910.3390/cryst7010019cryst7010019Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-PhenylbenzohydrazideIfzan Arshad0Javeria Yameen1Aamer Saeed2Jonathan M. White3Fernando Albericio4Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, PakistanSchool of Pharmacy, Hajvery University, 43-52 Industrial Area, Gulberg-III, Lahore 54000, PakistanDepartment of Chemistry, Quaid-I-Azam University, Islamabad 45320, PakistanBio-21 Institute, School of Chemistry, University of Melbourne, Parkville-3052, AustraliaDepartment of Organic Chemistry and CIBER-BBN, Networking Centre on Bioengineering, Biomaterials and Nanomedicine, Barcelona Science Park, University of Barcelona, Barcelona 08028, SpainThe 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–H…O intermolecular hydrogen bonding and weak intermolecular C–H…O 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.http://www.mdpi.com/2073-4352/7/1/19crystaldiacylhydrazinecomputation
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Ifzan Arshad Javeria Yameen Aamer Saeed Jonathan M. White Fernando Albericio
spellingShingle	Ifzan Arshad Javeria Yameen Aamer Saeed Jonathan M. White Fernando Albericio Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide Crystals crystal diacylhydrazine computation
author_facet	Ifzan Arshad Javeria Yameen Aamer Saeed Jonathan M. White Fernando Albericio
author_sort	Ifzan Arshad
title	Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide
title_short	Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide
title_full	Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide
title_fullStr	Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide
title_full_unstemmed	Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide
title_sort	synthesis, crystal structure, dft study of m-methoxy-n′-(3-methoxybenzoyl)-n-phenylbenzohydrazide
publisher	MDPI AG
series	Crystals
issn	2073-4352
publishDate	2017-01-01
description	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–H…O intermolecular hydrogen bonding and weak intermolecular C–H…O 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.
topic	crystal diacylhydrazine computation
url	http://www.mdpi.com/2073-4352/7/1/19
work_keys_str_mv	AT ifzanarshad synthesiscrystalstructuredftstudyofmmethoxyn3methoxybenzoylnphenylbenzohydrazide AT javeriayameen synthesiscrystalstructuredftstudyofmmethoxyn3methoxybenzoylnphenylbenzohydrazide AT aamersaeed synthesiscrystalstructuredftstudyofmmethoxyn3methoxybenzoylnphenylbenzohydrazide AT jonathanmwhite synthesiscrystalstructuredftstudyofmmethoxyn3methoxybenzoylnphenylbenzohydrazide AT fernandoalbericio synthesiscrystalstructuredftstudyofmmethoxyn3methoxybenzoylnphenylbenzohydrazide
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Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide

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