Crystal Structure of 1-Thiocarbamoyl-3,5-di(2-thienyl)-2-pyrazoline
نویسندگان
چکیده
منابع مشابه
Synthesis, crystal structure, spectra and quantum chemical study on 1-phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline.
1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. UV-Vis spectra and fluorescence spectra were measured. Density functional theory calculations on the structure of the title compound were performed at the B3LYP/6-311G** level of theory. NPA atomic charge distributions indicate that, although th...
متن کاملSynthesis, IR spectra, crystal structure and DFT studies on 1-acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline.
1-Acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using the B3LYP method at the 6-311G** basis set level. The calculated results show that the predicted geometry can reproduce well the structural pa...
متن کاملCrystal structure of 2-methoxy-1-nitronaphthalene
The asymmetric unit of the title compound, C11H9NO3, contains two mol-ecules, A and B. In mol-ecule A, the dihedral angle between the planes of the naphthalene ring system (r.m.s. deviation = 0.003 Å) and the nitro group is 89.9 (2)°, and the C atom of the meth-oxy group deviates from the naphthyl plane by 0.022 (2) Å. Equivalent data for mol-ecule B are 0.008 Å, 65.9 (2)° and -0.198 (2) Å, res...
متن کامل1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline
In the title compound, C(16)H(13)N(3)S, the pyrazoline ring forms dihedral angles of 6.89 (14) and 4.96 (11)° with the benzene ring and the benzothia-zole group, respectively. In the crystal, weak C-H⋯N inter-actions link the mol-ecules into chains extending along the b-axis direction.
متن کامل1-Acetyl-3-ferrocenyl-5-(2-nitrophenyl)-2-pyrazoline
In the title compound, [Fe(C(5)H(5))(C(16)H(14)N(3)O(3))], the pyrazoline ring and the substituted cyclo-penta-dienyl ring are nearly coplanar, with a dihedral angle of 8.17 (2)°, while the nitro-substituted benzene ring is twisted out of the pyrazoline ring plane by 70.76 (1)°. The mol-ecules in the crystal structure are held together by three inter-molecular C-H⋯O hydrogen bonds. There is als...
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ژورنال
عنوان ژورنال: Analytical Sciences: X-ray Structure Analysis Online
سال: 2007
ISSN: 1348-2238
DOI: 10.2116/analscix.23.x177