The structure of chiral N-ethyl-N-(2,3,4,6-tetra-O-acetyl-b-D-glycosyl)-thio- carbamide was determined by X-ray diffraction method. It crystallizes in the monoclinic system, space group P21 with a = 7.6560(15), b = 10...The structure of chiral N-ethyl-N-(2,3,4,6-tetra-O-acetyl-b-D-glycosyl)-thio- carbamide was determined by X-ray diffraction method. It crystallizes in the monoclinic system, space group P21 with a = 7.6560(15), b = 10.311(2), c =14.181(3) ? b =100.88(3), C17H26N2O9S, Mr = 434.46, V = 1099.3(4) ?, Z = 2, Dc = 1.312 g/cm3, F(000) = 460, m = 0.196 mm-1, R = 0.0704 and wR = 0.1655. The total independent reflections were 5098, of which 1875 were observed with I ≥2s(I). The hexopyranosyl ring adopts a chair conformation. All the ring substituents are in the equatorial positions. The acetoxylmethyl group is in the gauche-gauche conformation. The S atom is in synperiplanar conformation, while the NCNC linkage is antiperiplanar. X-ray analysis shows that the absolute configuration of the chiral carbon atom at C(1) was proved to be b-form. The 1H NMR spectra and IR are in good agreement with the result of crystallography analysis. The NH…O intermolecular hydrogen bonds link the molecules into infinite chains connected by CH…O interactions.展开更多
In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties ...In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties have been carried out on the basis of fully self-consistent pseudopotential method using DFT. The results show that near the Fermi level, more prominent densities of states are seen between -8 eV and -6 eV in the valence band mainly due to the Cl-3p, N-2p and S-3p orbitals.展开更多
基金The authors would like to thank the Educational Administration Key Project of Shandong province+8 种基金 (No. J01C05) the Outstanding Adult-young Scientific Research Encouraging Foundation of Shandong
文摘The structure of chiral N-ethyl-N-(2,3,4,6-tetra-O-acetyl-b-D-glycosyl)-thio- carbamide was determined by X-ray diffraction method. It crystallizes in the monoclinic system, space group P21 with a = 7.6560(15), b = 10.311(2), c =14.181(3) ? b =100.88(3), C17H26N2O9S, Mr = 434.46, V = 1099.3(4) ?, Z = 2, Dc = 1.312 g/cm3, F(000) = 460, m = 0.196 mm-1, R = 0.0704 and wR = 0.1655. The total independent reflections were 5098, of which 1875 were observed with I ≥2s(I). The hexopyranosyl ring adopts a chair conformation. All the ring substituents are in the equatorial positions. The acetoxylmethyl group is in the gauche-gauche conformation. The S atom is in synperiplanar conformation, while the NCNC linkage is antiperiplanar. X-ray analysis shows that the absolute configuration of the chiral carbon atom at C(1) was proved to be b-form. The 1H NMR spectra and IR are in good agreement with the result of crystallography analysis. The NH…O intermolecular hydrogen bonds link the molecules into infinite chains connected by CH…O interactions.
基金supported by the National Natural Science Foundation of China and the Chinese Academy of Engineering Physics (No. 10676025 (NSAF))
文摘In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties have been carried out on the basis of fully self-consistent pseudopotential method using DFT. The results show that near the Fermi level, more prominent densities of states are seen between -8 eV and -6 eV in the valence band mainly due to the Cl-3p, N-2p and S-3p orbitals.
