Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane
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...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier Inc.
2023
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| Subjects: | |
| Online Access: | http://eprints.utm.my/106498/1/FaziraIlyanaAbdulRazak2023_DatasetofSpectroscopicCrystallographyandDFTofNovel.pdf http://eprints.utm.my/106498/ http://dx.doi.org/10.1016/j.dib.2023.109635 |
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| Summary: | 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 MoKa radiation (wavelength of ? = 0.71073 Å). The optimized energy was indicated with GaussView 5.0 and Gaussian 16 software package programme. |
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