scholarly journals Chloropentaphenyldisiloxane—Model Study on Intermolecular Interactions in the Crystal Structure of a Monofunctionalized Disiloxane

Chemistry ◽  
2021 ◽  
Vol 3 (2) ◽  
pp. 444-453
Author(s):  
Jonathan O. Bauer ◽  
Tobias Götz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Molecular Model ◽  
Intermolecular Hydrogen Bond ◽  
Model Systems ◽  
Materials Chemistry ◽  
Hydrogen Bond Interactions ◽  
Model Study

Small functional siloxane units have gained great interest as molecular model systems for mimicking more complex silicate structures both in nature and in materials chemistry. The crystal structure of chloropentaphenyldisiloxane, which was synthesized for the first time, was elucidated by single-crystal X-ray diffraction analysis. The molecular crystal packing was studied in detail using state-of-the-art Hirshfeld surface analysis together with a two-dimensional fingerprint mapping of the intermolecular interactions. It was found that the phenyl C–H bonds act as donors for both weak C–H···π and C–H···Cl hydrogen bond interactions. The influence of intramolecular Si–O–Si bond parameters on the acceptor capability of functional groups in intermolecular hydrogen bond interactions is discussed.

Synthesis, Photophysics and Theoretical Calculation of (E)-2-(benzo[d] thiazol-2-yl)-3-(3-methoxyphenyl)acrylonitrile

2020 ◽  
Vol 17 (9) ◽  
pp. 688-693
Author(s):  
Pei-Chieh Wu ◽  
Chih-Hsien Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Emission Intensity ◽  
Intermolecular Hydrogen Bond ◽  
Aromatic Rings ◽  
Organic Nanoparticles ◽  
X Ray ◽  
Hydrogen Bond Interactions ◽  
New Type ◽  
The Stability

In this study, a new type of luminogen with aggregation-induced-emission (AIE) behavior was designed and synthesized. The result of single-crystal X-ray structure showed a planar structure in which the dihedral angle between two aromatic rings is less than 30o. Moreover, two different intermolecular hydrogen bond interactions supported the stability of the crystal structure. After the formation of organic nanoparticles in poor solubility solvent, the emission intensity of the desired product was increased and the enhancement achieved was 14-fold. This new design of luminogen provided further understanding of the AIE mechanism.

scholarly journals Crystal structure of methyl (2Z)-2-{[N-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methoxyphenyl)prop-2-enoate

2015 ◽  
Vol 71 (12) ◽  
pp. o1088-o1089
Author(s):  
Ankur Trigunait ◽  
Kannan Damodharan ◽  
Bakthadoss Manickam ◽  
Gunasekaran Krishnasamy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C26H25NO6S, the S atom shows a distorted tetrahedral geometry, with O—S—O [119.46 (9)°] and N—S—C [107.16 (7)°] angles deviating from ideal tetrahedral values, a fact attributed to the Thorpe–Ingold effect. The sulfonyl-bound phenyl ring forms dihedral angles of 41.1 (1) and 83.3 (1)°, respectively, with the formylphenyl and phenyl rings. The dihedral angle between formylphenyl and phenyl rings is 47.6 (1)°. The crystal packing features C—H...O hydrogen-bond interactions.

Herring-bone π–π interactions in trans-2,6-diphenyl-2,3,5,6-tetrahydrothiapyran-4-one

2003 ◽  
Vol 59 (11) ◽  
pp. o620-o621 ◽  
Author(s):  
T. Narasimhamurthy ◽  
J. C. N. Benny ◽  
K. Pandiarajan ◽  
Ravindranath S. Rathore
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Packing ◽  
Aromatic Rings ◽  
Face To Face ◽  
Π Interactions ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
In Trans ◽  
Aromatic Clusters

The structure of the title compound, C17H16OS, is primarily stabilized by T-shaped and parallel-displaced aromatic clusters. The distances between the centroids of the aromatic pairs are in the range 4.34–5.30 Å. In the crystal packing, the molecules dimerize by means of π–π interactions of both face-to-face and edge-to-face types, and the aromatic rings associate in a cyclic edge-to-face tetrameric arrangement of the herring-bone type. These herring-bone interactions appear to insulate hydrogen-bond interactions in the crystal structure.

scholarly journals (E)-3-{[(2-Bromo-3-methylphenyl)imino]methyl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis

2019 ◽  
Vol 75 (12) ◽  
pp. 1930-1933
Author(s):  
Onur Erman Doğan ◽  
Necmi Dege ◽  
Erbil Ağar ◽  
Igor O. Fritsky
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Crystal Packing ◽  
Condensation Reaction ◽  
Hirshfeld Surface ◽  
Triclinic Space Group ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Methyl Benzene

The title compound, C14H12BrNO2, was synthesized by the condensation reaction of 2,3-dihydroxybenzaldehyde and 2-bromo-3-methylaniline. It crystallizes in the centrosymmetric triclinic space group P\overline{1}. The configuration about the C=N bond is E. The dihedral angle between the planes of the 5-(2-bromo-3-methylphenyl ring and the catechol ring is 2.80 (17)°. In the crystal, O—H...O hydrogen-bond interactions consolidate the crystal packing.

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 Bis[2-(2-hydroxymethyl)pyridine-κ2N,O](pivalato-κO)copper(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1055-m1055 ◽  
Author(s):  
M. Mobin Shaikh ◽  
Veenu Mishra ◽  
Priti Ram ◽  
Anil Birla
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Pyridine Ligands ◽  
Hydrogen Bond Interactions ◽  
Distorted Octahedral

The structure of the centrosymmetric title complex, [Cu(C5H9O2)2(C6H7NO)2], has the CuIIatom on a centre of inversion. The CuIIatom is six-coordinate with a distorted octahedral geometry, defined by the N and O atoms of the chelating 2-(2-hydroxymethyl)pyridine ligands and two carboxylate O atoms from two monodentate pivalate ions. The crystal packing is stabilized by intermolecular C—H...O and intramolecular O—H...O hydrogen-bond interactions.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

2021 ◽  
Vol 77 (8) ◽  
pp. 834-838
Author(s):  
Mohamed El Hafi ◽  
Sanae Lahmidi ◽  
Lhoussaine El Ghayati ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculation ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Π Stacking

The title compound {systematic name: (S,E)-3-[4-(furan-2-yl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-2-ylidene]-6-methyl-2H-pyran-2,4(3H)-dione}, C19H16N2O4, is constructed from a benzodiazepine ring system linked to furan and pendant dihydropyran rings, where the benzene and furan rings are oriented at a dihedral angle of 48.7 (2)°. The pyran ring is modestly non-planar [largest deviation of 0.029 (4) Å from the least-squares plane] while the tetrahydrodiazepine ring adopts a boat conformation. The rotational orientation of the pendant dihydropyran ring is partially determined by an intramolecular N—HDiazp...ODhydp (Diazp = diazepine and Dhydp = dihydropyran) hydrogen bond. In the crystal, layers of molecules parallel to the bc plane are formed by N—HDiazp...ODhydp hydrogen bonds and slipped π–π stacking interactions. The layers are connected by additional slipped π–π stacking interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (46.8%), H...O/O...H (23.5%) and H...C/C...H (15.8%) interactions, indicating that van der Waals interactions are the dominant forces in the crystal packing. Computational chemistry indicates that in the crystal the N—H...O hydrogen-bond energy is 57.5 kJ mol−1.

scholarly journals (Z)-4-n-Butyl-2-(4-chlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Mohamed Ellouz ◽  
Nada Kheira Sebbar ◽  
Younes Ouzidan ◽  
Manpreet Kaur ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Boat Conformation ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C19H18ClNOS, the thiazin-3-one ring adopts a slightly distorted screw-boat conformation. An intramolecular C—H...S hydrogen bond encloses anS(6) ring and affects the overall conformation of the molecule. The dihedral angle between the two phenyl rings is 52.3 (2)°. In the crystal, weak C—H...O intermolecular interactions stabilize the crystal packing.

X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions

2017 ◽  
Vol 23 (9) ◽  
pp. 2103-2108 ◽  
Author(s):  
Angel Terrón ◽  
Blas Moreno-Vachiano ◽  
Antonio Bauzá ◽  
Angel García-Raso ◽  
Juan Jesús Fiol ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Helix ◽  
Base Pairs ◽  
X Ray ◽  
Hydrogen Bond Interactions
Sign in / Sign up

Export Citation Format

Share Document