The crystal structure of N-benzoyl-N’-4-methylphenylthiourea（BMPT）was determined by x-ray diffraction with erystallographic data as p21/c,a=12.948（8）*!,b=5.398（3）*!,c=19.790（12）*!,β=80.923（7）O,V=1365.9（14...The crystal structure of N-benzoyl-N’-4-methylphenylthiourea（BMPT）was determined by x-ray diffraction with erystallographic data as p21/c,a=12.948（8）*!,b=5.398（3）*!,c=19.790（12）*!,β=80.923（7）O,V=1365.9（14）*!3,Z=4.The intromolecular hydrogen bond of N-benzoyl-N’-（4-methyl）phenylthiourea was discussed.The results of the extended MO calculations using density functional theory（DFT）with a hybrid B3LYP density functional were qualitatively supported by experimental X-ray diffraction stueies on the title compound at the level of 6-311G*.展开更多
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
文摘The crystal structure of N-benzoyl-N’-4-methylphenylthiourea（BMPT）was determined by x-ray diffraction with erystallographic data as p21/c,a=12.948（8）*!,b=5.398（3）*!,c=19.790（12）*!,β=80.923（7）O,V=1365.9（14）*!3,Z=4.The intromolecular hydrogen bond of N-benzoyl-N’-（4-methyl）phenylthiourea was discussed.The results of the extended MO calculations using density functional theory（DFT）with a hybrid B3LYP density functional were qualitatively supported by experimental X-ray diffraction stueies on the title compound at the level of 6-311G*.
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.
