The molecular spectroscopic investigations of (E)-2-(3-pentyl-2,6-diphenylpiperidin-4-ylidene)-N-... more The molecular spectroscopic investigations of (E)-2-(3-pentyl-2,6-diphenylpiperidin-4-ylidene)-N-phenylhydrazine carbothioamide (3-PDPPPHC) are studied. The FT-IR and FT-Raman experimental spectra of the molecule have been recorded in the range of 4000–400 cm−1 and 4000–50 cm−1, respectively. The molecular structure, fundamental vibrational frequencies, and intensities of the vibrational bands were interpreted to aid structure optimizations based on the density functional theory (DFT) method with B3LYP/6-311++G(d,p) level of basis set. The complete vibrational assignments of wavenumbers were made based on total energy distribution (TED). The calculations' results were applied to the title compound's simulated spectra, which show good agreement with observed spectra. The dipole moment, polarizability, and first hyperpolarizability values were also computed. The stability of the molecule analyzing from hyper-conjugative interaction and charge delocalization of the title compou...
Acta crystallographica. Section E, Crystallographic communications, 2015
The complete mol-ecule of the title compound, C22H16N2O2, is generated by a crystallographic inve... more The complete mol-ecule of the title compound, C22H16N2O2, is generated by a crystallographic inversion centre at the mid-point of the central N-N bond. Two intra-molecular O-H⋯N hydrogen bonds occur.
The complete molecule of the title compound, C 22 H 16 N 2 O 2 , is generated by a crystallograph... more The complete molecule of the title compound, C 22 H 16 N 2 O 2 , is generated by a crystallographic inversion centre at the mid-point of the central N—N bond. Two intramolecular O— HÁ Á ÁN hydrogen bonds occur.
ABSTRACT High-quality single crystals of 1-[(E)-{[4-(Morpholin-4-yl)phenyl]imino}methyl]naphthale... more ABSTRACT High-quality single crystals of 1-[(E)-{[4-(Morpholin-4-yl)phenyl]imino}methyl]naphthalen-2-ol were grown by slow evaporation method using ethylacetate solution at room temperature and the sample is characterized by FTIR, UV–visible, NMR and single crystal X-ray diffraction studies. The crystal structure was solved by direct methods and refined by full-matrix least-squares procedure to a final reliability value of 0.047. The asymmetric unit contains two crystallographically independent molecules in different orientations. The weak O- -H⋯N and C- -H⋯π interactions are responsible for the stability of the molecules in the unit cell. The antimicrobial activity of the compound was screened using different species of bacteria and for their ability to inhibit the heat shock protein 90(Hsp90). Molecular docking studies also supported the work.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title compound, C19H19N3O2Se, the selenadiazole ring is roughly planar [maximum deviation ... more In the title compound, C19H19N3O2Se, the selenadiazole ring is roughly planar [maximum deviation 0.033 (6) Å]. The attached phenyl ring is twisted away at an angle of 47.5 (1)°. The butyl group is in an extended conformation [C-C-C-C torsion angle = 174.7 (2)°]. In the crystal, C-H⋯O inter-actions form C(10) chains running aling the c-axis direction.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C(26)H(24)N(2)O(2)Se, the selenadiazole ring is essentially planar [maximu... more In the title compound, C(26)H(24)N(2)O(2)Se, the selenadiazole ring is essentially planar [maximum deviation = 0.004 (3) Å]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 50.17 (1)°. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C26H24N2O3Se, the selenadiazole ring is planar [maximum deviation = 0.002 ... more In the title compound, C26H24N2O3Se, the selenadiazole ring is planar [maximum deviation = 0.002 (2) Å]. The dihedral angle between the selenadiazole ring and the attached phenyl ring is 49.00 (13)°. The crystal structure is stabilized by intermolecular C—H...N and C—H...π interactions.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. Th... more In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, mol-ecules are linked through a network C-H⋯N hydrogen bonds, forming zigzag chains along [100]. The thia-diazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4).
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C19H19N3O3Se, the selenadiazole ring is essentially planar (r.m.s. deviati... more In the title compound, C19H19N3O3Se, the selenadiazole ring is essentially planar (r.m.s. deviation = 0.001 Å). The heterocyclic ring makes dihedral angles of 50.2 (2) and 76.3 (9)°, respectively, with the methoxyphenyl and phenyl rings.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title compound, C25H21ClN2O2Se, the selena-diazole ring is almost planar [maximum deviatio... more In the title compound, C25H21ClN2O2Se, the selena-diazole ring is almost planar [maximum deviation = 0.004 (2) Å], and the adjacent benzene ring is twisted by 50.6 (1)° with respect to this ring.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C(18)H(17)N(3)O(2)Se, the selenadiazole ring is planar [maximum deviation ... more In the title compound, C(18)H(17)N(3)O(2)Se, the selenadiazole ring is planar [maximum deviation = 0.012 (2) Å for the ring C atom bearing the phenyl substituent]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 46.5 (1)°. There is one short intra-molecular C-H⋯Se contact.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title mol-ecular salt, C6H9N2 (+)·C7H5O3 (-), the dihedral angle between the benzene ring ... more In the title mol-ecular salt, C6H9N2 (+)·C7H5O3 (-), the dihedral angle between the benzene ring and the CO2 group in the anion is 6.1 (2)°. In the crystal, the cation and anion are linked by N-H⋯O and C-H⋯O hydrogen bonds, and the anions are connected by O-H⋯O hydrogen bonds, forming a three-dimensional network.
The molecular spectroscopic investigations of (E)-2-(3-pentyl-2,6-diphenylpiperidin-4-ylidene)-N-... more The molecular spectroscopic investigations of (E)-2-(3-pentyl-2,6-diphenylpiperidin-4-ylidene)-N-phenylhydrazine carbothioamide (3-PDPPPHC) are studied. The FT-IR and FT-Raman experimental spectra of the molecule have been recorded in the range of 4000–400 cm−1 and 4000–50 cm−1, respectively. The molecular structure, fundamental vibrational frequencies, and intensities of the vibrational bands were interpreted to aid structure optimizations based on the density functional theory (DFT) method with B3LYP/6-311++G(d,p) level of basis set. The complete vibrational assignments of wavenumbers were made based on total energy distribution (TED). The calculations' results were applied to the title compound's simulated spectra, which show good agreement with observed spectra. The dipole moment, polarizability, and first hyperpolarizability values were also computed. The stability of the molecule analyzing from hyper-conjugative interaction and charge delocalization of the title compou...
Acta crystallographica. Section E, Crystallographic communications, 2015
The complete mol-ecule of the title compound, C22H16N2O2, is generated by a crystallographic inve... more The complete mol-ecule of the title compound, C22H16N2O2, is generated by a crystallographic inversion centre at the mid-point of the central N-N bond. Two intra-molecular O-H⋯N hydrogen bonds occur.
The complete molecule of the title compound, C 22 H 16 N 2 O 2 , is generated by a crystallograph... more The complete molecule of the title compound, C 22 H 16 N 2 O 2 , is generated by a crystallographic inversion centre at the mid-point of the central N—N bond. Two intramolecular O— HÁ Á ÁN hydrogen bonds occur.
ABSTRACT High-quality single crystals of 1-[(E)-{[4-(Morpholin-4-yl)phenyl]imino}methyl]naphthale... more ABSTRACT High-quality single crystals of 1-[(E)-{[4-(Morpholin-4-yl)phenyl]imino}methyl]naphthalen-2-ol were grown by slow evaporation method using ethylacetate solution at room temperature and the sample is characterized by FTIR, UV–visible, NMR and single crystal X-ray diffraction studies. The crystal structure was solved by direct methods and refined by full-matrix least-squares procedure to a final reliability value of 0.047. The asymmetric unit contains two crystallographically independent molecules in different orientations. The weak O- -H⋯N and C- -H⋯π interactions are responsible for the stability of the molecules in the unit cell. The antimicrobial activity of the compound was screened using different species of bacteria and for their ability to inhibit the heat shock protein 90(Hsp90). Molecular docking studies also supported the work.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title compound, C19H19N3O2Se, the selenadiazole ring is roughly planar [maximum deviation ... more In the title compound, C19H19N3O2Se, the selenadiazole ring is roughly planar [maximum deviation 0.033 (6) Å]. The attached phenyl ring is twisted away at an angle of 47.5 (1)°. The butyl group is in an extended conformation [C-C-C-C torsion angle = 174.7 (2)°]. In the crystal, C-H⋯O inter-actions form C(10) chains running aling the c-axis direction.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C(26)H(24)N(2)O(2)Se, the selenadiazole ring is essentially planar [maximu... more In the title compound, C(26)H(24)N(2)O(2)Se, the selenadiazole ring is essentially planar [maximum deviation = 0.004 (3) Å]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 50.17 (1)°. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C26H24N2O3Se, the selenadiazole ring is planar [maximum deviation = 0.002 ... more In the title compound, C26H24N2O3Se, the selenadiazole ring is planar [maximum deviation = 0.002 (2) Å]. The dihedral angle between the selenadiazole ring and the attached phenyl ring is 49.00 (13)°. The crystal structure is stabilized by intermolecular C—H...N and C—H...π interactions.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. Th... more In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, mol-ecules are linked through a network C-H⋯N hydrogen bonds, forming zigzag chains along [100]. The thia-diazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4).
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C19H19N3O3Se, the selenadiazole ring is essentially planar (r.m.s. deviati... more In the title compound, C19H19N3O3Se, the selenadiazole ring is essentially planar (r.m.s. deviation = 0.001 Å). The heterocyclic ring makes dihedral angles of 50.2 (2) and 76.3 (9)°, respectively, with the methoxyphenyl and phenyl rings.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title compound, C25H21ClN2O2Se, the selena-diazole ring is almost planar [maximum deviatio... more In the title compound, C25H21ClN2O2Se, the selena-diazole ring is almost planar [maximum deviation = 0.004 (2) Å], and the adjacent benzene ring is twisted by 50.6 (1)° with respect to this ring.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C(18)H(17)N(3)O(2)Se, the selenadiazole ring is planar [maximum deviation ... more In the title compound, C(18)H(17)N(3)O(2)Se, the selenadiazole ring is planar [maximum deviation = 0.012 (2) Å for the ring C atom bearing the phenyl substituent]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 46.5 (1)°. There is one short intra-molecular C-H⋯Se contact.
Acta Crystallographica Section E Structure Reports Online, 2013
In the title mol-ecular salt, C6H9N2 (+)·C7H5O3 (-), the dihedral angle between the benzene ring ... more In the title mol-ecular salt, C6H9N2 (+)·C7H5O3 (-), the dihedral angle between the benzene ring and the CO2 group in the anion is 6.1 (2)°. In the crystal, the cation and anion are linked by N-H⋯O and C-H⋯O hydrogen bonds, and the anions are connected by O-H⋯O hydrogen bonds, forming a three-dimensional network.
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