Crystal and Molecular Structure Analysis in Knoevenagel Condensation Product of Substituted Napthofuran-2-Carbaldehydes  

作　　者：Avantika Hasija V. Prakash M. Shet Prakash Vasu G. Krishnasamy Deepak Chopra Avantika Hasija;V. Prakash;M. Shet Prakash; ;Vasu;G. Krishnasamy;Deepak Chopra(Crystallography and Crystal Chemistry Laboratory, Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal, Madhya Pradesh, India;Sri Sairam College of Engineering, Karnataka, India;Department of Studies and Research in Chemistry, University College of Science, Tumkur University, Tumakuru, Karnataka, India;Vivekananda Degree College, Malleshwaram, Karnataka, India;Department of Studies and Research in Organic Chemistry, Tumkur University, Tumakuru, Karnataka, India)

机构地区：[1]Crystallography and Crystal Chemistry Laboratory, Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal, Madhya Pradesh, India [2]Sri Sairam College of Engineering, Karnataka, India [3]Department of Studies and Research in Chemistry, University College of Science, Tumkur University, Tumakuru, Karnataka, India [4]Vivekananda Degree College, Malleshwaram, Karnataka, India [5]Department of Studies and Research in Organic Chemistry, Tumkur University, Tumakuru, Karnataka, India

出　　处：《Crystal Structure Theory and Applications》2020年第3期49-62,共14页晶体结构理论与应用（英文）

摘　　要：In the current study, two novel Knoevenagel condensation products of substituted napthofuran-2-carbaldehydes were designed, synthesized and characterized. In order to study the intermolecular interactions of title compounds, single crystals were grown by slow evaporation solution growth technique at </span><span style="font-family:Verdana;">r</span><span style="font-family:Verdana;">oom temperature and crystal structure has been determined by single crystal X-ray diffraction technique. Both the molecule</span><span style="font-family:Verdana;">s</span><span style="font-family:""><span style="font-family:Verdana;"> crystallize in the monoclinic centrosymmetric space group </span><i><span style="font-family:Verdana;">P</span></i><span style="font-family:Verdana;">2</span>_{<span style="font-size:12px;font-family:Verdana;">1</span>}<span style="font-family:Verdana;">/</span><i><span style="font-family:Verdana;">c</span></i><span style="font-family:Verdana;"> with one molecule in the asymmetric unit. In compound </span><b><span style="font-family:Verdana;">[4] </span></b><span style="font-family:Verdana;">the molecules are connected via bifurcated C-H···O=C and C-H···N=C</span></span><span style="font-family:Verdana;"> </span><span style="font-family:""><span style="font-family:Verdana;">H-bonds and van der Waals interactions forming a layered structure, whereas in compound </span><b><span style="font-family:Verdana;">[5a</span></b></span><span style="font-family:Verdana;"><b>]</b></span><span style="font-family:""><span style="font-family:Verdana;"> the molecular conformation is stabilized via intramolecular C-H···O H-bond and molecule interacts with other molecule generated via 2</span>_{<span style="font-size:12px;font-family:Verdana;">1</span>}<span style="font-family:Verdana;">-screw </span><i><span style="font-family:Verdana;">via</span></i><span style="font-family:Verdana;"> bifurcated C-H···O=</span></span><span style="font-family:Verdana;">C along with C-H···N=C HIn the current study, two novel Knoevenagel condensation products of substituted napthofuran-2-carbaldehydes were designed, synthesized and characterized. In order to study the intermolecular interactions of title compounds, single crystals were grown by slow evaporation solution growth technique at </span><span style="font-family:Verdana;">r</span><span style="font-family:Verdana;">oom temperature and crystal structure has been determined by single crystal X-ray diffraction technique. Both the molecule</span><span style="font-family:Verdana;">s</span><span style="font-family:""><span style="font-family:Verdana;"> crystallize in the monoclinic centrosymmetric space group </span><i><span style="font-family:Verdana;">P</span></i><span style="font-family:Verdana;">2</span>_{<span style="font-size:12px;font-family:Verdana;">1</span>}<span style="font-family:Verdana;">/</span><i><span style="font-family:Verdana;">c</span></i><span style="font-family:Verdana;"> with one molecule in the asymmetric unit. In compound </span><b><span style="font-family:Verdana;">[4] </span></b><span style="font-family:Verdana;">the molecules are connected via bifurcated C-H···O=C and C-H···N=C</span></span><span style="font-family:Verdana;"> </span><span style="font-family:""><span style="font-family:Verdana;">H-bonds and van der Waals interactions forming a layered structure, whereas in compound </span><b><span style="font-family:Verdana;">[5a</span></b></span><span style="font-family:Verdana;"><b>]</b></span><span style="font-family:""><span style="font-family:Verdana;"> the molecular conformation is stabilized via intramolecular C-H···O H-bond and molecule interacts with other molecule generated via 2</span>_{<span style="font-size:12px;font-family:Verdana;">1</span>}<span style="font-family:Verdana;">-screw </span><i><span style="font-family:Verdana;">via</span></i><span style="font-family:Verdana;"> bifurcated C-H···O=</span></span><span style="font-family:Verdana;">C along with C-H···N=C H

关 键 词：Napthofuran-2-Carbaldehyde 8-Nitro Napthafura-2-Carbaldehyde Knoevenagel Condensation Single Crystal and Hirshfeld Surface Analysis 

分 类 号：O62[理学—有机化学]