organic compounds
Open access
The molecule of the title compound, C16H17N3O2S, adopts an E conformation with respect to the azomethine C=N bond. The hydrazinecarbothioamide fragment is close to planar, with a largest deviation from the least-squares plane of 0.079 (2) Å for the hydrazide N atom. This fragment forms a dihedral angle of 9.43 (9)° with the central benzene ring. The benzene rings are inclined to one another by 67.55 (12)°. The molecular conformation is stabilized by an intramolecular O—HN hydrogen bond involving the azomethine N atom. In the crystal, molecules are linked through weak N—HS and N—HO hydrogen bonds into double ribbons along [010]. The crystal packing also features C—Hπ interactions.
organic compounds
Open access
In the title compound, C18H12O2, the benzene rings are inclined to one another by 66.79 (7)°. The five-membered ring is almost planar with a maximum deviation of 0.014 (1) Å. In the crystal, the molecules are linked by pairs of weak C—HO interactions into centrosymmetric dimers. These dimers are linked by C—Hπ interactions, forming a three-dimensional structure.
organic compounds
Open access
The title compound, C14H12FN3O, adopts an E conformation with respect to the azomethine double bond whereas the N and methyl C atoms are in a Z conformation with respect to the same bond. The ketonic O and azomethine N atoms are cis to each other. The non-planar molecule [the dihedral angle between the benzene rings is 7.44 (11)°] exists in an amido form with a C=O bond length of 1.221 (2) Å. In the crystal, a bifurcated N—H(O,N) hydrogen bond is formed between the amide H atom and the keto O and imine N atoms of an adjacent molecule, leading to the formation of chains propagating along the b-axis direction. Through a 180° rotation of the fluorophenyl ring, the F atom is disordered over two sites with an occupancy ratio of 0.632 (4):0.368 (4).
organic compounds
Open access
In the title hydrate, C24H30N2O4·H2O, the organic molecule adopts an E conformation with respect to the azomethine double bonds. The cyclohexane ring is in a chair conformation. The dihedral angle between benzene rings is 79.6 (2)°. Two intramolecular O—HN hydrogen bonds are present. In the crystal, the components are linked by O–HO hydrogen bonds and weak C—Hπ interactions, generating a three-dimensional supramolecular architecture.
metal-organic compounds
Open access
The molecule of the title complex, [Ni2(C21H15N3O5)2(H2O)4]·4C3H7NO, is located on an inversion centre. This results in a dimeric NiII complex, with the two NiII atoms bridged by phenolate O atoms. The tridentate ligand is chelated to each NiII atom via one N and two O atoms of the iminolate form of the hydrazide moiety, which has the same conformation as the free ligand. The coordination geometry around each NiII ion is slightly distorted octahedral. A supramolecular three-dimensional architecture is created by dominant intermolecular O—HN, O—HO and C—HO hydrogen-bonding interactions. These are augmented by two C—Hπ interactions and a π–π interaction with a centroid–centroid distance of 3.681 (2) Å.
organic compounds
Open access
The title compound, C12H10N2O3, exists in the E conformation. The five-membered ring and the phenyl rings form dihedral angles of 36.73 (10) and 12.22 (10)°, respectively, with the central C(=O)N2C unit. The crystal packing is dominated by strong N—HO and O—HN hydrogen bonds. Together with weaker C—HO interactions, these establish a three-dimensional supramolecular network.
metal-organic compounds
Open access
In the title compound, [CdCl2(C13H12N4S)]·CH3OH, the coordination geometry of the CdII ion is slightly distorted square-pyramidal, as indicated by the τ index of 0.36 (8). The S atom, two N atoms from the pyridyl-azomethine moiety and one of the Cl atoms comprise the basal plane, while the other Cl atom occupies the apical position. The hydrazinecarbothioamide moiety adopts an E conformation with respect to the azomethine bond. The solvate molecule in the crystal lattice plays a major role in interconnecting adjacent molecules by means of O—HCl and N—HO hydrogen-bonding interactions. A supramolecular three-dimensional architecture is sustained in terms of further N—HCl and C—HCl hydrogen-bonding interactions.
Keywords: crystal structure.
organic compounds
Open access
In the title compound, C34H25NO3, the five-membered heterocyclic ring adopts an envelope conformation with the N atom as the flap. The plane through the four basal atoms of this ring makes dihedral angles of 69.78 (13), 53.15 (12) and 86.42 (13)°, respectively, with the benzene rings of the benzyl group and the two phenylmethanone groups at the 4 and 5 positions, and of 78.60 (11)° with the naphthalenyl system. In the crystal, the molecules are linked through C—HO and C—Hπ contacts into layers parallel to (101).
organic compounds
Open access
The organic molecule in the title dihydrate, C12H9FN4O·2H2O, exists in the E conformation with respect to the azomethane C=N double bond. The molecule is approximately planar, with a maximum deviation of 0.117 (1) Å for the carbonyl O atom from the mean plane of the molecule. Both pyridine rings are essentially coplanar with the central C(=O)N2C unit [dihedral angles = 1.99 (7) and 5.71 (8)°], exhibiting a significant difference in dihedral angles from its benzohydrazide analogue. The crystal packing features N—HO, O—HN and O—HO hydrogen-bond interactions, which lead to the formation of a chain along the c-axis direction through one of the water molecules present, and these chains are stacked one over the other by means of π–π interactions [with centroid–centroid distances of 3.7099 (10) and 3.6322 (10) Å] between the aromatic rings in neighbouring antiparallel molecules, building a three-dimensional supramolecular network.
organic compounds
Open access
The title compound, C14H12FN3O, adopts an E conformation with respect to the azomethine bond. The pyridyl and fluorobenzene rings make dihedral angles of 38.58 (6) and 41.61 (5)° respectively with the central C(=O)N2CC unit, resulting in a non-planar molecule. The intermolecular interactions comprise two classical N—HO and N—HN hydrogen bonds and four non-classical C—HO and C—HF hydrogen bonds. These interactions are augmented by a weak π–π interaction between the benzene and pyridyl rings of neighbouring molecules, with a centroid–centroid distance of 3.9226 (10) Å. This leads to a three-dimensional supramolecular assembly in the crystal system. The F atom is disordered over two sites in a 0.559 (3): 0.441 (3) ratio, through a 180° rotation of the fluorobenzene ring.
organic compounds
Open access
The whole molecule of the title compound, C17H16OS2, is generated by two-fold rotational symmetry. The carbonyl C and O atoms of the cycloheptanone ring lie on the twofold rotation axis which bisects the opposite –CH2–CH2– bond of the ring. The molecule exists in an E,E conformation with respect to the C=C double bond. The cycloheptanone ring exhibits a twisted chair conformation and its mean plane makes a dihedral angle of 50.12 (19)° with the planes of the thiophene rings. The two S atoms are in an anti arrangement with respect the carbonyl O atom and the dihedral angle between the two thiophene ring planes is 69.38 (7)°. In the molecule, there are two intramolecular C—HS hydrogen bond, forming S(6) ring motifs. In the crystal, inversion dimers are generated via pairs of C—HO hydrogen bonds. These dimers are interconnected by another interaction of the same kind with a neighbouring molecule, forming a molecular chain along the c-axis direction.