Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[ N,N'-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane

M A Kadir; N S H Haris; M S M Yusof; K Kassim; Fazira Ilyana Abdul Razak

doi:10.1016/j.dib.2023.109635

Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[ N,N'-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane

Data Brief. 2023 Oct 4:51:109635. doi: 10.1016/j.dib.2023.109635. eCollection 2023 Dec.

Authors

M A Kadir¹, N S H Haris¹, M S M Yusof¹, K Kassim², Fazira Ilyana Abdul Razak³

Affiliations

¹ Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia.
² Centre of Chemical Synthesis and Polymer Technology (CCSPT), Institute of Science (IOS), Universiti Teknologi Mara, Shah Alam, 40450, Shah Alam Selangor Malaysia.
³ Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia.

Abstract

This paper provided the dataset obtained from spectroscopic, crystallography and DFT of a new compound namely 1,2-bis[N,N'-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane. This compound is prepared from the reaction between N-6-[(4-pyridylmethylamino)carbonyl]-pyridine-2-carboxylic acid methyl ester with butane-1,4-diamine. The preparation of this compound is modified from the method described in our article [1]. In this work, we present data characterization of 1,2-bis[N,N'-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane from Fourier Transform Infrared (FTIR), ¹H Nuclear Magnetic Resonance (¹ H NMR), NOESY NMR, ¹³C Nuclear Magnetic Resonance (¹³C NMR), and elemental analysis (CHNS). The structure of this molecule is also analysed by X-ray crystallography and DFT studies. A single-crystal X-ray diffraction investigation was carried out by using Bruker SMART Apex II Duo CCD area-detector diffractometers with MoKα radiation (wavelength of λ = 0.71073 Å). The optimized energy was indicated with GaussView 5.0 and Gaussian 16 software package programme.

Keywords: Crystal; FTIR; NOESY NMR; Structure; Synthesis.