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<p>Synthesis, FT-IR, UV-VIS, DFT studies and SCXRD structure of 1-(tert-butyl) 3-ethyl-3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate</p>

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Title Statement <p>Synthesis, FT-IR, UV-VIS, DFT studies and SCXRD structure of 1-(tert-butyl) 3-ethyl-3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate</p>
 
Added Entry - Uncontrolled Name Singh, V D ; Department of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182 320, India
Kamni, A Uppal ; Department of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182 320, India
Khajuria, Y ; Department of Physics, Shri Mata Vaishno Devi University, Kakryal, Katra 182 320, India
Narayana, B ; Department of Studies in Chemistry, Mangalore University, Mangalagangothri 574 199, India
Srinivasan, R ; Aurigene Discovery Technologies Ltd., Electronics city, Phase-II, Bengaluru 560 100, India
Sarojini, B K ; Department of Industrial Chemistry, Mangalore University, Mangalagangothri 574 199, India
Anthal, Sumati ; X-ray Crystallography Laboratory, Post-Graduate Department of Physics, University of Jammu, Jammu Tawi 180 006, India
Kant, Rajni ; X-ray Crystallography Laboratory, Post-Graduate Department of Physics, University of Jammu, Jammu Tawi 180 006, India
 
Uncontrolled Index Term Crystal structure, direct methods, molecular packing, hydrogen bonding, spectral studies
 
Summary, etc. <p>The crystal structure<strong> </strong>of 1-(tert-butyl) 3-ethyl 3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate<strong> </strong>(C<sub>18</sub>H<sub>25</sub>NO<sub>5</sub>S) <strong>I</strong> has been determined by Single Crystal X-ray Diffraction (SCXRD) techniques. It crystallizes in the orthorhombic space group Pca2<sub>1</sub> with unit cell parameters a = 19.4502(13)Å, b= 6.3571(4)Å, c= 15.2577(10) Å and number of molecules per unit cell, z = 4. The intensity data have been collected at room température (293 K) and the structure has been solved by direct methods. The full matrix least-squares refinement has converged the final R-value to 0.035 for 2251 observed reflections. The piperidine ring adopts a chair conformation. The structure is stabilized by two C–H…O (intermolecular interactions) and five C–H…O (intramolecular interactions). The structural and spectral studies of 1-(tert-butyl) 3-ethyl 3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate have been carried out by using both experimental and quantum chemical techniques.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2020-11-04 15:59:01
 
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http://op.niscair.res.in/index.php/IJCB/article/view/42581
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 59, ##issue.no## 7 (2020): INDIAN JOURNAL OF CHEMISTRY - SECTION B
 
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