The molecular structure of N, N-bis ( 2-chloroethyl )-N'-isopropyl-N'-phenyl thioureido phosphoramide has been determined by X-ray diffraction method. The crystal(C_14H_23Cl_4N_4OPS) is monoclinic with space g...The molecular structure of N, N-bis ( 2-chloroethyl )-N'-isopropyl-N'-phenyl thioureido phosphoramide has been determined by X-ray diffraction method. The crystal(C_14H_23Cl_4N_4OPS) is monoclinic with space group P21/n,α=13. 398(2) , b= 10. 351(4), c= 14. 595(3) A, β= 101. 45(1)°, V=1983(2) A3 Mr=397. 31, Z=4, Dx=1. 34 g/cm3 , μ= 5. 17 cm-1, F(000) = 832 , R=0. 056 and Rω=0. 060 for 1856 reflections with I≥3σ(Ⅰ).The chemical shifts of the hydrogen atoms bonded to nitrogen atoms N (4) and N (33 are 10. 96 ppm and 7. 57 ppm respectively locating in the lower field. This abnormal situation can be explained by the formation of intramolecular and intermolecular hydrogen bonds. And the X-ray crystallographic analysis demonstrates the existence of the H-bonding six-membered ring in the structure.展开更多
The crystal structure of the title compound, C_34H_29GeN_3S, has been determined by single-crystal X-ray diffraction at 299 (±1)K. The crystal is trichlnic with space group P1, a=9. 772(3), b= 11. 643(3), c= 13. ...The crystal structure of the title compound, C_34H_29GeN_3S, has been determined by single-crystal X-ray diffraction at 299 (±1)K. The crystal is trichlnic with space group P1, a=9. 772(3), b= 11. 643(3), c= 13. 960(3) A . α=66. 55(2),β=83. 49(2),γ=88. 49(2)°, Z=2, V= 1440. 0(8) A￣3, M_r=584. 28, F(000) =604, μ(MoKα) = 11. 44 cm￣-1. D_c= l. 349 g/cm￣-3. The final R factor is 0. 058, and R_w is 0. 068. The result of X-ray analysis indicates that the heterocycle of the title compound appears as a triazoline instead of a triazole.展开更多
The title compound,1,2:5,6 di-O-isopropylidene-α-D-glucofuranosyl N,N-bis(2-chloroethyl) N'-isopropylphosphordiamidate(C19H35O7N2PCl2),was synthesized by a series of reactions, and its crystal structure was deter...The title compound,1,2:5,6 di-O-isopropylidene-α-D-glucofuranosyl N,N-bis(2-chloroethyl) N'-isopropylphosphordiamidate(C19H35O7N2PCl2),was synthesized by a series of reactions, and its crystal structure was determined by single crystal X-ray diffraction.The crystal is the orthorhombic space group P212121 with α=9. 996(3),b=22.149(5),c=11.858(3)A,V=2647.4A,Mr=505.4,Z=4,Dx=1.27 g/cm3, μ=3.4 cm-1,and F(000)=1080.The structure was solved by direct methods(SHELXS 86).The final refinement converged with unweighted and weighted agreement factors of 0.068 and 0. 072 for 2230 observed independent reflections with I≥3σ(I).The results of structure analysis indicate that the configuration of the chiral phosphorus atom is R-form.展开更多
The title compound, ethyl ester N-(iso-propylcarbamoylmethoxyphosphonyl)-(1)-α-phenylalanine(C_16H_25N_2O_5P), was synthesized by a series of reactions, and its crystal structure was determined by single crystal X-ra...The title compound, ethyl ester N-(iso-propylcarbamoylmethoxyphosphonyl)-(1)-α-phenylalanine(C_16H_25N_2O_5P), was synthesized by a series of reactions, and its crystal structure was determined by single crystal X-ray diffraction. The crystal belongs to monoclinic system, space group P2_1, with a=5. 256(1), b=15. 869(3) , c=11. 718(4) A. β=96. 50(3), V=971. 1(9) A￣3, M_r=356. 36,Z=2, D_c=1. 219 g/cm￣3, μ=0. 161 mm￣(-1), and F(000)=190. The final agreement factors are R=0. 057 and R_w=0. 055 for 1311 observed independent reflections with I ≥3σ(I). The results of structure analysis indicate that the configuration of the chiral phosphorus atom is S-form.展开更多
文摘The molecular structure of N, N-bis ( 2-chloroethyl )-N'-isopropyl-N'-phenyl thioureido phosphoramide has been determined by X-ray diffraction method. The crystal(C_14H_23Cl_4N_4OPS) is monoclinic with space group P21/n,α=13. 398(2) , b= 10. 351(4), c= 14. 595(3) A, β= 101. 45(1)°, V=1983(2) A3 Mr=397. 31, Z=4, Dx=1. 34 g/cm3 , μ= 5. 17 cm-1, F(000) = 832 , R=0. 056 and Rω=0. 060 for 1856 reflections with I≥3σ(Ⅰ).The chemical shifts of the hydrogen atoms bonded to nitrogen atoms N (4) and N (33 are 10. 96 ppm and 7. 57 ppm respectively locating in the lower field. This abnormal situation can be explained by the formation of intramolecular and intermolecular hydrogen bonds. And the X-ray crystallographic analysis demonstrates the existence of the H-bonding six-membered ring in the structure.
文摘The crystal structure of the title compound, C_34H_29GeN_3S, has been determined by single-crystal X-ray diffraction at 299 (±1)K. The crystal is trichlnic with space group P1, a=9. 772(3), b= 11. 643(3), c= 13. 960(3) A . α=66. 55(2),β=83. 49(2),γ=88. 49(2)°, Z=2, V= 1440. 0(8) A￣3, M_r=584. 28, F(000) =604, μ(MoKα) = 11. 44 cm￣-1. D_c= l. 349 g/cm￣-3. The final R factor is 0. 058, and R_w is 0. 068. The result of X-ray analysis indicates that the heterocycle of the title compound appears as a triazoline instead of a triazole.
文摘The title compound,1,2:5,6 di-O-isopropylidene-α-D-glucofuranosyl N,N-bis(2-chloroethyl) N'-isopropylphosphordiamidate(C19H35O7N2PCl2),was synthesized by a series of reactions, and its crystal structure was determined by single crystal X-ray diffraction.The crystal is the orthorhombic space group P212121 with α=9. 996(3),b=22.149(5),c=11.858(3)A,V=2647.4A,Mr=505.4,Z=4,Dx=1.27 g/cm3, μ=3.4 cm-1,and F(000)=1080.The structure was solved by direct methods(SHELXS 86).The final refinement converged with unweighted and weighted agreement factors of 0.068 and 0. 072 for 2230 observed independent reflections with I≥3σ(I).The results of structure analysis indicate that the configuration of the chiral phosphorus atom is R-form.
文摘The title compound, ethyl ester N-(iso-propylcarbamoylmethoxyphosphonyl)-(1)-α-phenylalanine(C_16H_25N_2O_5P), was synthesized by a series of reactions, and its crystal structure was determined by single crystal X-ray diffraction. The crystal belongs to monoclinic system, space group P2_1, with a=5. 256(1), b=15. 869(3) , c=11. 718(4) A. β=96. 50(3), V=971. 1(9) A￣3, M_r=356. 36,Z=2, D_c=1. 219 g/cm￣3, μ=0. 161 mm￣(-1), and F(000)=190. The final agreement factors are R=0. 057 and R_w=0. 055 for 1311 observed independent reflections with I ≥3σ(I). The results of structure analysis indicate that the configuration of the chiral phosphorus atom is S-form.
