The title compound of PhCH_3C_3HN_2 (O )C (O) (CH_2) _3C [N (CH_2 )_4 NH_2]C_3HN_2 (O)CH_3Ph (L), a new Schiff-base containing diketone, has been synthesized. Its crystal structure has been determined by X-ray diffrac...The title compound of PhCH_3C_3HN_2 (O )C (O) (CH_2) _3C [N (CH_2 )_4 NH_2]C_3HN_2 (O)CH_3Ph (L), a new Schiff-base containing diketone, has been synthesized. Its crystal structure has been determined by X-ray diffraction analysis. The crystal, C_(30)H_(41)N_6O_(5.5) (L·0. 5C_2H_5OH·2H_2O) , is triclinic, space group P1 ,a=11.544 (1) , b=11. 723(5) , c=12. 344(2) A , a=80. 61(2) . β=84. 17(1) ,γ=78. 80(2)°.V=1612. 6(9) A￣3, M_r=1147. 40, Z=2, D_x= 1. 18 g/cm￣3 . μ=0. 77 cm-1, F(000) = 614. The final agreement factor R=0. 079 for 1828 independent reflections with I≥ 3σ(I) considered to be observed. L contains three functional groups:β-diketone,β-ketoimine(Schiff-base) and NH_2. The β-diketone group has partially delocalized. The pyrazoline plane is not coplanar with its connected phenyl plane. The big πbond is not extended between these planes. There are one ethanol and four water molecules in the crystal. Intermolecular hydrogen bonds may exist between C=O and H_2O. NH_2 and H_2O, H_2O and EtOH, or H_2O and H_2O.展开更多
文摘The title compound of PhCH_3C_3HN_2 (O )C (O) (CH_2) _3C [N (CH_2 )_4 NH_2]C_3HN_2 (O)CH_3Ph (L), a new Schiff-base containing diketone, has been synthesized. Its crystal structure has been determined by X-ray diffraction analysis. The crystal, C_(30)H_(41)N_6O_(5.5) (L·0. 5C_2H_5OH·2H_2O) , is triclinic, space group P1 ,a=11.544 (1) , b=11. 723(5) , c=12. 344(2) A , a=80. 61(2) . β=84. 17(1) ,γ=78. 80(2)°.V=1612. 6(9) A￣3, M_r=1147. 40, Z=2, D_x= 1. 18 g/cm￣3 . μ=0. 77 cm-1, F(000) = 614. The final agreement factor R=0. 079 for 1828 independent reflections with I≥ 3σ(I) considered to be observed. L contains three functional groups:β-diketone,β-ketoimine(Schiff-base) and NH_2. The β-diketone group has partially delocalized. The pyrazoline plane is not coplanar with its connected phenyl plane. The big πbond is not extended between these planes. There are one ethanol and four water molecules in the crystal. Intermolecular hydrogen bonds may exist between C=O and H_2O. NH_2 and H_2O, H_2O and EtOH, or H_2O and H_2O.
