Hydrogen bonding vs. stacking interaction in the crystals of the simplest coumarin derivatives: a study from the energetic viewpoint

CrystEngComm ◽  
2019 ◽  
Vol 21 (45) ◽  
pp. 6945-6957 ◽  
Author(s):  
Svitlana V. Shishkina ◽  
Irina S. Konovalova ◽  
Sergiy M. Kovalenko ◽  
Pavlo V. Trostianko ◽  
Anna O. Geleverya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Pairwise Interaction ◽  
Interaction Energies ◽  
Coumarin Derivatives ◽  
Stacking Interaction ◽  
Close Interaction ◽  
Hydrogen Bonded

Hydrogen bonded and stacked dimers have very close interaction energies in the crystals of the simplest coumarin derivatives according to the data of the crystal structure analysis based on the comparison of pairwise interaction energies.

An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H2O)3].4H2O

1998 ◽  
Vol 54 (5) ◽  
pp. 657-662 ◽  
Author(s):  
O. A. Michaelides ◽  
D. Tsaousis ◽  
S. Skoulika ◽  
C. P. Raptopoulou ◽  
A. Terzis
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Single Crystals ◽  
Structure Analysis ◽  
Crystal Packing ◽  
Crystal Structure Analysis ◽  
Water Molecules ◽  
Hexagonal Ice ◽  
Metal Organic ◽  
Hydrogen Bonded

Single crystals of [Cd(terephthalate)(H2O)3].4H2O (1), triaquo(1,4-benzenecarboxylato-κO)cadmium tetrahydrate, are grown in a silica gel column. Crystal structure analysis shows that (1) is a polymer with metal-organic chains stacked along the a axis forming layers parallel to the ab plane. These layers are linked by an unusual hydrogen-bonded network formed by the water molecules (both `free' and coordinated ones) and the carboxylate O atoms. This network comprises tridymite-like O8 cages which `propagate' in the direction of the a axis, mimicking the way they `propagate' along the c axis in hexagonal ice.

Synthesis and X-ray Crystal Studies of 6-(2-chlorophenyl)-3-methyl[1,2,4] triazolo[4,5-b][1,3,4]thiadiazole

2005 ◽  
Vol 2005 (4) ◽  
pp. 238-239 ◽  
Author(s):  
Shivananju Nanjunda-Swamy ◽  
Basappa ◽  
Gangadharaiah Sarala ◽  
Basappa Prabhuswamy ◽  
Sridhar M. Anandalwar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Structure Analysis ◽  
Title Compound ◽  
Molecular Hydrogen ◽  
Crystal Structure Analysis ◽  
Spectroscopic Techniques ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The compound 6-(2-chlorophenyl)-3-methyl[1,2,4]triazolo[4,5-b][1,3,4]thiadiazole, was synthesised using different reagents and conditions, characterised by spectroscopic techniques and finally confirmed by X-ray crystal structure analysis. The title compound crystallises in monoclinic class under the space group P21/c with cell parameters, a=10.6710 (6)Å, b=7.3660 (4)Å, c=14.3900 (8)Å, β=110.403 (3)°, Z=2 and R1= 0.0396 for 2715 reflections [I>2ΣI]. The structure exhibits inter-molecular hydrogen bonding.

Supramolecular homochiral helicity and zigzag hydrogen bonded chains in 1,2,4-triazole derived aminoester and aminoacid

2016 ◽  
Vol 40 (11) ◽  
pp. 9025-9029 ◽  
Author(s):  
Marinela M. Dîrtu ◽  
N. N. Adarsh ◽  
Anil D. Naik ◽  
Koen Robeyns ◽  
Yann Garcia
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Network Structures ◽  
Hydrogen Bonded

Two new triazole ligands were synthesized, and their crystal structure analysis revealed unprecedented homochiral helical and 2D hydrogen bonded network structures.

scholarly journals Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

2012 ◽  
Vol 68 (2) ◽  
pp. 171-181 ◽  
Author(s):  
Tatiana E. Gorelik ◽  
Jacco van de Streek ◽  
Andreas F. M. Kilbinger ◽  
Gunther Brunklaus ◽  
Ute Kolb
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Electron Diffraction ◽  
Ab Initio ◽  
Structure Analysis ◽  
Diffraction Data ◽  
Crystal Structure Analysis ◽  
Electron Diffraction Data ◽  
Perfect Agreement ◽  
Bonding Scheme

Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal structure of tri-p-benzamide. The same procedure is then applied to solve the previously unknown crystal structure of tetra-p-benzamide. In the crystal structure of tetra-p-benzamide, an unusual hydrogen-bonding scheme is realised; the hydrogen-bonding scheme is, however, in perfect agreement with solid-state NMR data.

scholarly journals The Crystal Structure of a Spirocyclic Cyclophosphazene N3P3(NMe2)4(NHCH2CH2NH) - Evidence for Intermolecular Hydrogen Bonding

1978 ◽  
Vol 33 (6) ◽  
pp. 588-589 ◽  
Author(s):  
Y. Sudhakara Babu ◽  
H. Manohar ◽  
K. Ramachandran ◽  
S. S. Krishnamurthy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray ◽  
Envelope Conformation

Abstract An X-ray crystal structure analysis of tetrakis(dimethylamino)(ethylenediamino)cyclotriphosphazene reveals a novel spirocyclic structure with the spiro ring having an envelope conformation. There is evidence for an intermolecular N-H ··· N bond in the crystal which persists in solution

scholarly journals Elucidation of the Crystal Structures and Dehydration Behaviors of Ondansetron Salts

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 180 ◽  
Author(s):  
Ryo Mizoguchi ◽  
Hidehiro Uekusa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Hydrogen Bonding Networks ◽  
Dehydration Behavior ◽  
Crystal Lattice Parameters ◽  
Single Crystal Structure Analysis

In drug development, it is extremely important to evaluate the solubility and stability of solid states and to immediately determine the potential for development. Salt screening is a standard and useful method for obtaining drug candidates with good solid state properties. Ondansetron is marketed as a hydrochloride dihydrate, and its dehydration behavior was previously reported to transition to an anhydrate via a hemihydrate as an intermediate by heating. Here, we synthesized ondansetron hydrobromide and hydroiodide and examined their dehydration behaviors. Single-crystal structure analysis confirmed that like ondansetron hydrochloride, ondansetron hydrobromide formed a dihydrate. Moreover, the crystal lattice parameters and hydrogen bonding networks were similar and isomorphic. While single-crystal structure analysis showed that ondansetron hydroiodide also formed a dihydrate, the crystal lattice parameters and hydrogen bonding networks were different to those of ondansetron hydrobromide and hydrochloride. Additionally, the dehydration behavior of ondansetron hydrobromide differed from that of the hydrochloride, with no hemihydrate intermediate forming from the hydrobromide, despite similar anhydrate structures. Given that it is difficult to predict how a crystal structure will form and the resulting physical properties, a large amount of data is needed for the rational design of salt optimization.

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