Search results for "Hirshfeld surface analysis"
showing 10 items of 31 documents
Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-(adamantan-1-yl)-2-oxoethyl]pyridin-4-iminium bromide
2018
The asymmetric unit of the title pyridiniminium halide salt comprise of one cation and one anion. In the crystal, molecules are linked by N—H⋯Br and C—H⋯O hydrogen bonds, C—H⋯π interactions, and π–π interactions into layers. The intermolecular interactions in the crystal structure are quantified by Hirshfeld surface analysis.
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate
2019
The title Schiff base compound displays an E configuration with respect to the C=N double bond. The pyridine and benzene rings subtend a dihedral angle of 29.63 (7)°. In the crystal, the molecules are linked by N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding interactions.
Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol
2020
The crystal structure of 4-allyl-2-methoxy-6-nitrophenol, which crystallizes in the centrosymmetric space group P with three independent molecules in the asymmetric unit, is reported along with the Hirshfeld surface analysis.
Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
2019
TARAMAPUBMED TARAMASCOPUS TARAMAWOS In the cation of the title salt, C16H15FN3S+·Br−, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503 (4):0.497 (4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51 (14), 48.6 (3) and 76.5 (3)° with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N—H...Br hydrogen bonds, which are further connected by weak C—H...Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface an…
Stabilisation of Exotic Tribromide (Br3−) Anions via Supramolecular Interaction with A Tosylated Macrocyclic Pyridinophane. A Serendipitous Case.
2020
Tetraaza-macrocyclic pyridinophane L-Ts, decorated with a p-toluenesulfonyl (tosyl
Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
2019
The synthesis and crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one, C16H12O3, I, and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one, C22H16O3, II, are reported. These compounds are of interest with respect to biological activity. Both structures display intermolecular C—H...O and O—H...O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated by π–π interactions. The lipophilicity (logP) was determined as it is one of the parameters qualifying compounds as potential drugs. The logP value for compound I is associated with a larger contribution of C...H interaction in the Hirshfeld surface.
A second solvatomorph of poly[[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium] : crystal structure, Hirshfeld su…
2021
The title compound, poly[triaquabis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium], [K4Ni2(C7H6N4O7)2(H2O)3] n , is a second solvatomorph of poly[(μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)nickel(II)dipotassium] reported previously [Plutenko et al. (2021). Acta Cryst. E77, 298–304]. The asymmetric unit of the title compound includes two structurally independent complex anions [Ni(C7H6N4O7)]2−, which exhibit an L-shaped geometry and consist of two almost flat fragments perpendicular to one another: the 1,3,5-oxadiazinane fragment and the fragment including other atoms of the anion. The central Ni atom is in a square-planar N2O2 co…
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
2014
An enrichment ratio is derived from the decomposition of the crystal contact surface between pairs of interacting chemical species. The propensity of different contact types to form is investigated.
Non-covalent interactions of N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives—a case of intramolecular N-oxide hydrogen bonds
2017
The crystal structures of new N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives are reported. The results of X-ray diffraction showed the existence of intramolecular hydrogen bonding between carboxamide nitrogen donors and N-oxide oxygen acceptors. The use of Quantum Theory of Atoms in Molecules allowed its classification as a strong interaction, with energy about 10 kcal/mol, and of intermediate character between closed shell and shared bonds. Comparison of experimental data and quantum theoretical calculations indicated that a substituent attached to the phenyl ring in the para position influences the strength and geometry of the title hydrogen bonding. Stronger π-elect…
Crystal structure and Hirshfeld surface analysis of (Z)-4-chloro-N′-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide monohydrate
2018
The asymmetric unit of the title thiazole derivative containing a sulfonylhydrazinic moiety, C9H8ClN3O3S2·H2O, consists of two independent molecules and two water molecules. The central parts of the molecules are twisted as both the molecules are bent at both the S and N atoms. In the crystal, N—H...N, N—H...O, C—H...O and O—H...O hydrogen-bonding interactions connect the molecules, forming layers parallel to the ab plane. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from O...H/H...O (32.9%) and H...H (22.6%) interactions.