Search results for " Inorganic"
showing 10 items of 796 documents
Crystal structure of bis(2-aminoanilinium) hydrogen phosphate
2016
In the title compound, the hydrogen phosphate anions are linked by O—H⋯O hydrogen bonds into chains parallel to [100]. The inorganic anionic chains and the organic cations are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming a two-dimensional supramolecular network extending parallel to (001).
2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3H-naphtho[1,2-e][1,3,2]oxazaborinin-2-ium-3-uide
2017
In the title compound, C19H17BF2N2O, a twist about the N—C single bond is observed, making the cross conjugation not as efficient as in the case of a planar structure. The borone complex has tetrahedral geometry. In the crystal, molecules are conected by weak C—H...F hydrogen bonds.
catena-Poly[[diaquabis[1,4-bis(pyridin-4-yl)buta-1,3-diyne-κN]iron(II)]-μ-cyanido-κ2N:C-[dicyanido-κ2C-platinum(II)]-μ-cyanido-κ2C:N]
2017
The molecular structure of the title compound, [FePt(CN)4(C14H8N2)2(H2O)2]n, consists of one-dimensional polymeric [–Fe–NC–Pt(CN)2–CN–]∞chains. Two water molecules and two monodentate 1,4-bis(pyridin-4-yl)buta-1,3-diyne (bpb) ligand molecules complete the octahedral coordination sphere of the FeIIatoms. The Fe—N(py) bond length (py is pyridine) is 2.2700 (15) Å, Fe—N(cyanide) is 2.1185 (16) Å and the Fe—O distance is 2.1275 (14) Å. The water molecules are hydrogen bonded to either bpb ligands or cyanide groups of the planar [Pt(CN)4]2−anion of adjacent polymeric chains. These O—H...N hydrogen bonds, in conjunction with offset and tilted π–π stacking interactions between bpb ligands and cyan…
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
2018
The title halogenated organic chalcone was prepared by a Claisen–Schmidt condensation reaction. A Hirshfeld surface analysis was carried out to reveal the percentage contributions of the intermolecular interactions. A theoretical study was performed using the density functional theory (DFT) at B3LYP with the 6–311 G++(d,p) basis set level to compare with the experimental results of the X-ray analysis and UV–vis absorption analysis in term of the geometrical parameters, HOMO-LUMO energy gap and charge distributions.
Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohy…
2019
Single crystal X-ray diffraction analysis and Hirshfeld surface analysis of the title compound were carried out to analyse quantitatively the intermolecular interactions involved in the crystal packing. The electrostatic potential surface was generated over the Hirshfeld surface to visualize the potential active sites.
Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
2017
In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.
The rel-R,R-enantiomer of 7-[7-hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
2018
A single crystal of the rel-R,R-enantiomer of the title compound, C16H14O2, was analyzed. The molecular structure is characterized by nearly planar cyclobutene rings and a torsion angle of the diol unit of 68.3 (2)°. Strands parallel to the b axis are built from diols connected via hydrogen bonds.
Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
2018
The title compound was synthesized by a one-pot Mannich condensation reaction. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N—H⋯Cl and C—H⋯Cl hydrogen bonds. A Hirshfeld surface analysis indicates that O—H (20.5%) interactions make the largest contribution to the crystal packing.
Crystal structure ofcis-1-phenyl-8-(pyridin-2-ylmethyl)dibenzo[1,2-c:2,1-h]-2,14-dioxa-8-aza-1-borabicyclo[4.4.0]deca-3,8-diene
2017
The present work describes the synthesis and crystal structure of the new B-phenyloxazaborocine, C26H23BN2O2. The title compound adopts a zwitterionic form with a significant intramolecular N→B dative bond and intermolecular C—H⋯O interactions connecting molecules parallel to the b axis.
Crystal structure and Hirshfeld surface analysis of 1-(2,4-dichlorobenzyl)-5-methyl-N-(thiophene-2-sulfonyl)-1H-pyrazole-3-carboxamide
2018
In the title compound, C16H13Cl2N3O3S2, the thiophene ring is disordered in a 0.762 (3):0.238 (3) ratio by an approximate 180° rotation of the ring around the S—C bond linking the ring to the sulfonyl unit. The dichlorobenzene group is also disordered over two sets of sites with the same occupancy ratio. The molecular conformation is stabilized by intramolecular C—H...Cl and C—H...N hydrogen bonds, forming rings with graph-set notation S(5). In the crystal, pairs of molecules are linked by N—H...O and C—H...O hydrogen bonds, forming inversion dimers with graph-set notation R 2 2(8) and R 1 2(11), which are connected by C—H...O hydrogen-bonding interactions into ribbons parallel to (100). Th…