Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one.

Crystal structure of the title compound, C26H21N3O5, has been synthesized and characterized by FT-IR, (1)H NMR, (13)C NMR and X-ray single crystal determination. The molecular geometry was also calculated by using Gaussian 03 software and structure was optimized by using HF and DFT/B3LYP method with the 6-31G(d) basis sets in ground state. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters agree with the theoretically obtained values. It was seen that R(2) value changes from 0.015 to 0.021 Å for bond length and angle. The calculated vibrational frequencies are also in good agreement with the experimental results. The (1)H and (13)C NMR chemical shifts values of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one molecule have been calculated by the GIAO method. Besides, molecular electrostatic potential maps (MEP), Mulliken charges and Nonlinear Optical effects (NLO) analysis of the compound have been calculated by the HF and B3LYP/6-31G(d) methods.

4-(3-Chloro-2,2-dimethyl-propanamido)-benzene-sulfonamide.

In the title compound, C11H15ClN2O3S, the 3-chloro-2,2-dimethyl-propanamide and sulfonamide substituents are arranged on opposite sides of the benzene ring plane. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network.

4-(5-Chloro-penta-namido)-benzene-sulfonamide.

The mol-ecular conformation of the title compound, C11H15ClN2O3S, is stabilized by a C-H⋯O hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked by two pairs of inversion-related N-H⋯O hydrogen bonds, generating R2(2)(8) and R2(2)(20) ring motifs, resulting in chains running along [0-11]. These chains are connected by N-H⋯O hydrogen bonds along [100], forming layers parallel to (011). There are also C-H⋯π inter-actions between the layers, which consolidate the three-dimensional structure.

4-[3-(4-Methyl-piperidin-1-yl)propan-amido]-benzene-sulfonamide monohydrate.

In the title compound, C15H23N3O3S·H2O, the piperidine ring has a chair conformation. In the crystal, the sulfonamide mol-ecules are linked by N-H⋯O hydrogen bonds, forming a layer parallel to (10-1). The layers are inter-connected via N-H⋯Ow, Ow-H⋯N and Ow-H⋯O (w = water) hydrogen bonds, forming a three-dimensional network.

Dichloridobis[5-nitro-1-trimethyl-silyl-methyl-1H-benzimidazole-κN]cobalt(II) N,N-dimethyl-formamide solvate.

The title compound, [CoCl(2)(C(11)H(15)N(3)O(2)Si)(2)]·C(3)H(7)NO, was synthesized from 5-nitro-1-trimethyl-silylmethyl-1H-benzimid-azole and cobalt(II) chloride in dimethyl-formamide. The Co(II) atom is coordinated in a distorted tetra-hedral environment by two Cl atoms and two N atoms. In the crystal structure, there are a number of C-H⋯Cl and C-H⋯O hydrogen-bonding inter-actions between symmetry-related mol-ecules.

3-Chloro-N-(4-sulfamoylphen-yl)propanamide.

In the title compound, C(9)H(11)ClN(2)O(3)S, the dihedral angle between the benzene ring and the amido -NHCO- plane is 15.0 (2)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, the amino NH(2) group is involved in inter-molecular N-H⋯O hydrogen bonds, which connect the mol-ecules into a double layer structure expanding parallel to the bc plane. The layers are further linked by an amido N-H⋯O hydrogen bond. Between the layers, a weak π-π inter-action with a centroid-centroid distance of 3.7447 (12) Šis also observed.

2-Chloro-N-(4-sulfamoylphen-yl)acetamide.

In the title compound, C(8)H(9)ClN(2)O(3)S, the benzene ring makes a dihedral angle of 4.1 (9)° with the amido -NHCO- plane including the major occupancy component of the carbonyl O atom [19 (4)° for the minor component]. An intra-molecular C-H⋯O inter-action occurs. The O atom of the carbonyl group is disordered over two positions with site-occupancy factors of 0.67 (11) and 0.33 (11). Inter-molecular N-H⋯O hydrogen bonds help to stabilize the crystal structure.

4-(9-Anthr-yl)-1-(2-methoxy-phen-yl)spiro-[azetidin-3,9'-xanthen]-2-one.

The stabilized conformation of the title compound, C(36)H(25)NO(3), 4-(9-anthryl)-1-(2-methoxyphenyl)-spiro[azetid-in-3,9'-xanthen]-2-one, may be compared with that of the isomeric compound 4-(9-anthr-yl)-1-(4-methoxy-phen-yl)spiro-[azetidin-3,9'-xanthen]-2-one. In the title isomer, the meth-oxy group is slightly twisted out of the plane of the attached benzene ring, with a C-O-C-C torsion angle of 31.5 (2)°. Its ß-lactam ring is essentially planar, with a maximum deviation of -0.021 (1) Å. The ß-lactam ring makes dihedral angles of 18.815 (9), 83.33 (7) and 53.62 (8)° with the mean planes of the benzene, xanthene and anthracene ring systems, respectively. The structure is stabilized by C-H⋯π, C-H⋯N and C-H⋯O inter-actions.

N-(2,6-Dimethyl-3-oxo-1-thia-4-aza-spiro-[4.5]dec-4-yl)-2-hydr-oxy-2,2-di-phenyl-acetamide.

In the title compound, C(24)H(28)N(2)O(3)S, the pendant methyl C atom bonded to the cyclo-hexane ring is disordered over two sites in a 0.580 (11):0.420 (11) ratio. The cyclo-hexane ring adopts a distorted chair conformation while the thia-zolidine ring has an envelope conformation. The two phenyl rings make a dihedral angle of 71.8 (2)° with each other. The conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal structure, an inter-molecular hydrogen bond O-H⋯O occurs.

8-Ethyl-2-hydr-oxy-2-methyl-4-morpholinoethyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

Mol-ecules of the title spiro-[4.5]decane derivative, C(17)H(30)N(2)O(3)S, are linked by paired O-H⋯N hydrogen bonds into centrosymmetric R(2) (2)(16) dimers and these dimers are linked into a three-dimensional framework structure by C-H⋯O interactions.

1,3-Bis(3-phenyl-prop-yl)-1H-benz-imidazole-2(3H)-tellurone.

The title compound, C(25)H(26)N(2)Te, was synthesized from bis-[1,3-bis-(3-phenyl-prop-yl)benzimidazolidin-2-yl-idene] and Te in a toluene solution. The molecule possesses a twofold rotation axis passing through the Te atom and the center of the benzimidazole ring system. The benzimidazole ring system makes an angle of 67.9 (4)° with the phenyl rings.

Di-µ-iodido-bis-{[(4-fluoro-benzoyl-methyl-ene)triphenyl-λ-phospho-rane]iodido-mercury(II)}.

In the title complex, [Hg(2)I(4)(C(26)H(20)FOP)(2)], the Hg(II) centre is four-coordinate with one short Hg-I bond [2.6895 (7) Å], one Hg-C bond and two asymmetric bridging Hg-I bonds with distances of 2.7780 (8) and 3.2599 (8) Å. The title mol-ecule has a crystallographic inversion centre at the centroid of the four-membered ring formed by the two Hg atoms and two I atoms. The crystal packing is stabilized by C-H⋯O hydrogen bonds.

N-(3-Oxo-1-thia-4-aza-spiro-[4.5]dec-4-yl)-6-phenyl-imidazo[2,1-b][1,3]thia-zole-3-acetamide hemihydrate.

The title compound, C(21)H(22)N(4)O(2)S(2)·0.5H(2)O, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the phenyl and imidazothiazole ring systems are 19.16 (9) and 21.37 (9)°. In the imidazothiazole ring systems, the cyclohexane rings adopt chair conformations, while the thiazole rings have distorted envelope conformations. The two mol-ecules are stabilized by intra-molecular N-H⋯O, O-H⋯O and C-H⋯S inter-actions and the crystal structure is stabilized by inter-molecular N-H⋯O, O-H⋯O, C-H⋯O and C-H⋯N inter-actions.

Diethyl 5-[(2-hydr-oxy-1-naphth-yl)methyl-ideneamino]-3-methyl-thio-phene-2,4-dicarboxyl-ate.

In the title compound, C(22)H(21)NO(5)S, the 2-naphthol group and the thio-phene ring are almost coplanar, with a dihedral angle of 5.75 (7)°. The structure is stabilized by intra-molecular O-H⋯O, O-H⋯N and C-H⋯S, and inter-molecular C-H⋯O hydrogen-bonding inter-actions.

8-Methyl-4-morpholinoethyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

In the title compound, C(15)H(26)N(2)O(2)S, the cyclo-hexane and morpholine rings adopt chair conformations, while the thia-zole ring has a twist conformation. An intra-molecular C-H⋯S hydrogen-bond inter-action forms a five-membered ring. The crystal packing involves C-H⋯O=C inter-molecular inter-actions where carbonyl O atoms act as double acceptors to two symmetrically related H atoms.

rac-2-Hydroxy-2,8-dimethyl-4-morpho-linoethyl-1-thia-4-aza-spiro-[4.5]decan-3-one.

The title compound, C(16)H(28)N(2)O(3)S, is dimerized by inversion symmetry-related inter-molecular O-H⋯N hydrogen bonding, forming an R(2) (2)(16) motif. The dimers are also linked through inter-molecular C-H⋯O hydrogen bonding. The compound is chiral with a stereogenic centre located in the thia-zole ring, but in the crystal structure it forms a racemate. The thia-zole ring has an envelope conformation, while the cyclo-hexane and morpholine rings adopt chair conformations.