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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2023
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my.utm.1064982024-07-09T06:16:40Z http://eprints.utm.my/106498/ Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane Kadir, M. A. Haris, N. S. H. Yusof, M. S. M. Kassim, K. Abdul Razak, Fazira Ilyana QD Chemistry 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. Elsevier Inc. 2023 Article PeerReviewed application/pdf en http://eprints.utm.my/106498/1/FaziraIlyanaAbdulRazak2023_DatasetofSpectroscopicCrystallographyandDFTofNovel.pdf Kadir, M. A. and Haris, N. S. H. and Yusof, M. S. M. and Kassim, K. and Abdul Razak, Fazira Ilyana (2023) Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane. Data in Brief, 51 (NA). pp. 1-10. ISSN 2352-3409 http://dx.doi.org/10.1016/j.dib.2023.109635 DOI : 10.1016/j.dib.2023.109635 |
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QD Chemistry Kadir, M. A. Haris, N. S. H. Yusof, M. S. M. Kassim, K. Abdul Razak, Fazira Ilyana Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| description |
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. |
| format |
Article |
| author |
Kadir, M. A. Haris, N. S. H. Yusof, M. S. M. Kassim, K. Abdul Razak, Fazira Ilyana |
| author_facet |
Kadir, M. A. Haris, N. S. H. Yusof, M. S. M. Kassim, K. Abdul Razak, Fazira Ilyana |
| author_sort |
Kadir, M. A. |
| title |
Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| title_short |
Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| title_full |
Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| title_fullStr |
Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| title_full_unstemmed |
Dataset of spectroscopic, crystallography and DFT of novel 1,2-bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| title_sort |
dataset of spectroscopic, crystallography and dft of novel 1,2-bis[n,n’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane |
| publisher |
Elsevier Inc. |
| publishDate |
2023 |
| url |
http://eprints.utm.my/106498/1/FaziraIlyanaAbdulRazak2023_DatasetofSpectroscopicCrystallographyandDFTofNovel.pdf http://eprints.utm.my/106498/ http://dx.doi.org/10.1016/j.dib.2023.109635 |
| _version_ |
1805880820097875968 |
| score |
13.232389 |