scholarly journals Intermolecular interactions in 4-{[(4Z)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene] methyl} phenyl acetate: insights from crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (a1) ◽  
pp. s233-s233
Author(s):  
Mukesh M. Jotani
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Phenyl Acetate ◽  
Methyl Phenyl

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Crystal structure of N,N,N′,N′-tetramethylethanediamine

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Tobias Schrimpf ◽  
Felix Otte ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Organolithium Chemistry ◽  
Amine Ligand

The title compound N,N,N′,N′-tetramethylethanediamine, C6H16N2, is a bidentate amine ligand commonly used in organolithium chemistry for deaggregation. Crystals were grown at 243 K from n-pentane solution. The complete molecule is generated by a crystallographic center of symmetry and the conformation of the diamine is antiperiplanar. To investigate the intermolecular interactions, a Hirshfeld surface analysis was performed. It showed that H...H (van der Waals) interactions dominate with a contact percentage of 92.3%.

scholarly journals 2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (4) ◽  
pp. 516-521 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink ◽  
Thahira B. S. A. Ravoof
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Phenyl Ring ◽  
Hirshfeld Surface ◽  
Geometric Parameters ◽  
Hirshfeld Surface Analysis

The title dithiocarbazate ester, C16H16N2O2S2, comprises two almost planar residues,i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°. An intramolecular hydroxy-O—H...N(imine) hydrogen bond, leading to anS(6) loop, is noted. An analysis of the geometric parameters is consistent with the molecule existing as the thione tautomer, and the conformation about the C=N bond isE. The thione S and imine H atoms lie to the same side of the molecule, facilitating the formation of intermolecular N—H...S hydrogen bonds leading to eight-membered {...HNCS}2synthons in the crystal. These aggregates are connected by phenyl-C—H...O(hydroxy) interactions into a supramolecular layer in thebcplane; these stack with no directional interactions between them. An analysis of the Hirshfeld surface confirms the nature of the intermolecular interactions.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of a polymeric bismuthate(III) halide complex, (C6H6N3)2[BiCl5]·2H2O

2017 ◽  
Vol 73 (11) ◽  
pp. 1759-1763 ◽  
Author(s):  
Chaima Boukoum ◽  
Zouhaier Aloui ◽  
Valeria Ferretti ◽  
Sonia Abid
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Polymer Chains ◽  
Hirshfeld Surface Analysis ◽  
Water Molecules ◽  
Crystal Network ◽  
Left And Right

The synthesis and the crystal structure of a new halide-bridged polymer, namelycatena-poly[bis(1,2,3-benzotriazolium) [[tetrachloridobismuth(III)]-μ-chlorido] dihydrate], {(C6H6N3)2[BiCl5]·2H2O}nare reported. The structure comprises polyanionic zigzag chains of formula [(BiCl5)2−]nrunning along thec-axis direction. The 1,2,3-benzotriazolium cations are linked between these polymer chains,viathe water molecules, giving rise to left- and right-handed helical chains. Hirshfeld surface analysis and fingerprint plots were used to decode the intermolecular interactions in the crystal network and determine the contribution of the component units for the construction of the three-dimensional architecture.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Stephan G. Koller ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Molecular Salt

The title molecular salt, C17H30NSi+·C2H5O4S−, belongs to the class of a-aminosilanes and was synthesized by the alkylation of 1-[(benzyldimethylsilyl)methyl]piperidine using diethyl sulfate. This achiral salt crystallizes in the chiral space group P21. One of the Si—C bonds in the cation is unusually long [1.9075 (12) Å], which correlates with the adjacent quaternary N+ atom and was verified by quantum chemical calculations. In the crystal, the components are linked by weak C—H...O hydrogen bonds: a Hirshfeld surface analysis was performed to further investigate these intermolecular interactions and their effects on the crystal packing.

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