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191168

Synthesis, Characterization, Crystal structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester: Hirshfeld surface analysis and DFT calc

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Organic chemistry

Abstract

The title compound dihydropyridine was synthesized and the structure is established by FT-IR, 1H NMR, and 13C NMR spectral analysis. The SC-XRD analysis has been carried out for the determination of molecular structure and its disclosed that crystal relates to monoclinic crystal phase, P21/n1 space group and cell parameters are a= 10.2314(2), b = 7.5215(1), c = 24.5475(4), α = 90, β = 97.921(1)° γ = 90 with 0.34 x 0.33 x 0.30 crystal size. The crystal lattice exhibits inter-molecular H-bonding between N1—H1A—O1. Further inter contacts of the crystal lattice were determined by 3-D Hirshfeld surface (HSA) as well as the percentage of contributions has been computed through 2-D finger plot depiction. Moreover, bond length, bond angle and torsion angles have been correlated to respective output results of B3LYP/6-311++G(d,p). The electrophilic and nucleophilic characters have been studied through molecular electrostatic potential (MEP) analysis.

DOI

10.21608/ejchem.2021.88473.4256

Keywords

1, 4 Dihydro pyridine, SC-XRD, N-H-O interaction, Hirshfeld surfaces, DFT analysis

Authors

First Name

D.

Last Name

Parthasarathi

MiddleName

-

Affiliation

Post Graduate and Research Department of Chemistry, Jamal Mohamed College (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli, Tamilnadu,620 020, India

Email

parthasarathi408@gmail.com

City

TRICHY

Orcid

0000000199338244

First Name

M.

Last Name

Syed Ali Padusha

MiddleName

-

Affiliation

Post Graduate and Research Department of Chemistry, Jamal Mohamed College (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli, Tamilnadu,620 020, India

Email

sp@jmc.edu

City

TIRUCHIRAPPALLI

Orcid

0000000184884103

First Name

S.

Last Name

Suganya

MiddleName

-

Affiliation

Laboratory of X-Ray Crystallography and Computational Molecular biology, Department of Physics, Periyar University, Salem-636011, India

Email

convey2sugan@gmail.com

City

Salem

Orcid

-

First Name

P.

Last Name

Kumaradhas

MiddleName

-

Affiliation

Laboratory of X-Ray Crystallography and Computational Molecular biology, Department of Physics, Periyar University, Salem-636011, India

Email

kumaradhas@yahoo.com

City

Salem

Orcid

-

First Name

Ayyiliath

Last Name

M. Sajith

MiddleName

-

Affiliation

Ortin laboratories Pvt.Ltd, Malkapur Village, Choutuppal Mandal, Hyderabad, Telengana-508252, India

Email

sajith.chem@gmail.com

City

Hyderabad

Orcid

0000-0001-9219-0080

First Name

Muthipeedika

Last Name

Nibin Joy

MiddleName

-

Affiliation

Innovation center for Chemical and Pharmaceutical Technologies, Institute of Chemical Technology, Ural Federal University, 19Mira Street, Yekaterinburg, Russia-620002

Email

mnibinjoy@gmail.com

City

Yekaterinburg

Orcid

0000-0002-9912-2264

Volume

65

Article Issue

2

Related Issue

28751

Issue Date

2022-02-01

Receive Date

2021-08-02

Publish Date

2022-02-01

Page Start

439

Page End

448

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 65_Issue 2_Pages 439-448.pdf

PDF . 738.5kB

Link

https://ejchem.journals.ekb.eg/article_191168.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=191168

Order

46

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Synthesis, Characterization, Crystal structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester: Hirshfeld surface analysis and DFT calculations

Details

Type

Article

Created At

22 Jan 2023