Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

2019 ◽  
Vol 4 (4) ◽  
pp. ICMS 18-JP-13-ICMS 18-JP-13
Author(s):  
U. Likhitha
Keyword(s):  
Crystal Packing ◽  
Picric Acid ◽  
Computational Studies ◽  
Packing Analysis

scholarly journals Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one

2016 ◽  
Vol 72 (12) ◽  
pp. 1852-1855
Author(s):  
Yavuz Köysal ◽  
Hakan Bülbül ◽  
İlhan Özer İlhan ◽  
Nazenin Akın ◽  
Necmi Dege
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
Ring System ◽  
Computational Studies ◽  
System A ◽  
Compound C ◽  
Phenyl Rings ◽  
Π Stacking Interaction

In the molecular structure of the title compound, C23H14N4O7, the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H...(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C—H...O hydrogen bonds into chains parallel to [001]. A π–π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure.

Graph-set and packing analysis of hydrogen-bonded networks in polyamide structures in the Cambridge Structural Database

2000 ◽  
Vol 56 (5) ◽  
pp. 857-871 ◽  
Author(s):  
W. D. Samuel Motherwell ◽  
Gregory P. Shields ◽  
Frank H. Allen
Keyword(s):  
Crystal Packing ◽  
Three Dimensional ◽  
Cambridge Structural Database ◽  
Dimensional Network ◽  
Hydrogen Bond Networks ◽  
Structural Database ◽  
Graph Set ◽  
Graph Set Analysis ◽  
Packing Analysis ◽  
Hydrogen Bonded

The hydrogen-bond networks and crystal packing of 81 unique secondary di- and polyamides in the Cambridge Structural Database are investigated. Graph-set analysis, as implemented in the RPluto program, is used to classify network motifs. These have been rationalized in terms of the relative dispositions of the amide groups. Peptide and retropeptides exhibit significant conformational flexibility, which permits alternative hydrogen-bonding patterns. In peptides, dihedral angles of −ψ ≃ φ ≃ 105° allow an antiparallel ladder arrangement, containing rings of either the same or alternating sizes. For retropeptides, and diamides with an odd number of CH2 spacers, this conformation leads to a parallel ladder with rings of equal size. If φ approaches −60° and ψ 180°, ladders adopt a helical twist, and if the conformation is distorted further, a three-dimensional network is usually adopted. Diamides with aromatic or an even number of CH2 spacers generally form either antiparallel ladders or sheets, although some exhibit both polymorphs. Symmetry relationships within and between hydrogen-bonded chains, ladders and sheets in the crystal packing have also been analysed. Polyamides form considerably more complex networks, although many of the structural motifs present in the diamides occur as components of these networks.

Intermolecular C–H⋯O and n → π* and short intramolecular σ → π* interactions in the molybdenum(0) tetracarbonyl complex of a very twisted 14-membered tetraazaannulene macrocyclic ligand: structural and computational studies

CrystEngComm ◽  
2019 ◽  
Vol 21 (35) ◽  
pp. 5222-5226 ◽  
Author(s):  
Reza Kia ◽  
Mahsa Hosseini ◽  
Amin Abdolrahimi ◽  
Melika Mahmoudi
Keyword(s):  
Solid State ◽  
Crystal Packing ◽  
Macrocyclic Ligand ◽  
Computational Studies ◽  
Π Interactions

An interesting intermolecular n → π* interaction supported an intermolecular C–H⋯O interaction in a molybdenum tetracarbonyl complex of a substituted dibenzo-tetraazaannulene complex to consolidate the crystal packing in the solid state.

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