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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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 |
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