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P. Malathy, P. Sharmila, J. Srinivasan, Bakthadoss Manickam, S. Aravindhan 조선대학교 기초과학연구원 2016 조선자연과학논문집 Vol.9 No.2
The crystal structure of the potential active Methyl 8-bromo-3-phenyl-5a,9a-dihydro-3H- chromen [4,3-c][1,2] isoxazole- 3a(4H)- carboxylate (C18H15BrNO4) has been determined from single crystal X-ray diffraction technique. The title compound crystallizes in the triclinic space group Pī with unit cell dimension a=8.3129 (3) Å, b=9.5847 (4) Å and c= 11.1463(4) Å [α= 98.457(3)°, β= 102.806(2)° and γ= 105.033(5)°]. Single crystals suitable for X-ray diffraction were obtained by slow evaporation method, the isoxazole and six membered pyran rings adopts envelope conformation. In the crystal, molecules are linked via pairs of inter molecular C-H…O hydrogen bonds to form dimmers.
Malathy, P.,Sharmila, P.,Srinivasan, J.,Manickam, Bakthadoss,Aravindhan, S. The Basic Science Institute Chosun University 2016 조선자연과학논문집 Vol.9 No.2
The crystal structure of the potential active Methyl 8-bromo-3-phenyl-5a,9a-dihydro-3H-chromen [4,3-c][1,2] isoxazole-3a(4H)-carboxylate ($C_{18}H_{15}BrNO_4$) has been determined from single crystal X-ray diffraction technique. The title compound crystallizes in the triclinic space group Pī with unit cell dimension a=8.3129 (3) ${\AA}$, b=9.5847 (4) ${\AA}$ and c=11.1463(4) ${\AA}$ [${\alpha}=98.457(3)^{\circ}$, ${\beta}=102.806(2)^{\circ}$ and ${\gamma}=105.033(5)^{\circ}$]. Single crystals suitable for X-ray diffraction were obtained by slow evaporation method, the isoxazole and six membered pyran rings adopts envelope conformation. In the crystal, molecules are linked via pairs of inter molecular $C-H{\ldots}O$ hydrogen bonds to form dimmers.
Crystal Structure Analysis of 3-(4-ethylphenyl)-3-Hchromeno[4,3-c]isoxazole-3a(4H)-carbonitrile
P. Malathy, Jagadeesan Ganapathy, J. Srinivasan, Bakthadoss Manickam 조선대학교 기초과학연구원 2015 조선자연과학논문집 Vol.8 No.4
초록 The crystal structure of the potential active 3-(4-ethylphenyl)-3H-chromeno[4,3-c] isoxazole-3a(4H)-carbonitrile (C19H16N2O2) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group P21/c with unit cell dimension a=6.6869 (8) Å, b=15.8326 (19) Å and c= 15.237 (2) Å [α=90°, β= 100.663° and γ= 90°]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...N and C-H...O hydrogen bond interaction.
G. Jagadeesan, S. Aravindhan, S. M. Jaimohan, P. Malathy 조선대학교 기초과학연구원 2013 조선자연과학논문집 Vol.6 No.4
Haemoglobin is an interesting physiologically significant protein composed of specific functional prosthetic haem and globin moieties. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of avian haemoglobins (Hbs). Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on Amaurornis phoenicurus Hb. Crystals were grown by the hanging drop vapor-diffusion method using PEG 2000 and NaCl as precipitants. The crystals belonged to the primitive monoclinic system P21, with unit-cell parameters a = 65.33 Å, b = 93.14 Å, c = 98.54 Å, β = 100.48o; a complete data set was collected to a resolution of 2.6 Å. The Matthews coefficient of 2.30 Å3 Da-1 for the crystal indicated the presence of two α2β2 tetramers in the asymmetric unit.
P. Sharmila, P. Malathy, G. Jagadeesan, K. Gunasekaran, S. Aravindhan 조선대학교 기초과학연구원 2015 조선자연과학논문집 Vol.8 No.3
Pyrazole, β-lactam, salicidine, pyren and oxazole derivatives exhibit a broad spectrum of biological activities such as antimicrobial, anti-inflammatory and antitumor activities. With growing application on their synthesis and bioactivity, chemists and biologists in recent years have considerable attention on the research of these derivatives. In the view of potential importance of these derivatives, we have crystallized few of the derivatives and its report has been published. The present study focuses on docking studies of these derivatives against COX-2 enzyme. Docking studies using Schrodinger’s GLIDE reveals that these derivatives shows better binding energy and score in the defined active site. These results may provide a guiding role to design a lead molecule which may reduce inflamation.
P. Malathy, P. Sharmila, J. Srinivasan, Bakthadoss Manickam, S. Aravindhan 조선대학교 기초과학연구원 2016 조선자연과학논문집 Vol.9 No.2
The crystal structure of the potential active 6-ethoxy-3-phenyl-5a,9a-dihydro-3H-chromen[4,3 -c][1,2]oxazole-3a(4H)- carbonitrile (C19H15N2O3) has been determined from single crystal X-ray diffraction technique. The title compound crystallizes in the monoclinic space group C2/c with unit cell dimension a= 29.3026(9) Å, b= 6.7695(2) Å and c= 19.7597(6) Å [α= 90°, β= 125.709 (10)° and γ= 90°]. Single crystals suitable for X-ray diffraction were obtained by slow evaporation method, the isoxazole and six membered pyran rings adopts envelope conformation. The crystal packing of the molecules is stabilized by the weak C-H…N hydrogen bond interaction.