scholarly journals (Z)-4,6-Dichloro-N-(4-chlorophenyl)quinoline-3-carbimidoyl chloride

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Matthias Weil ◽  
David Chan Bodin Siebert ◽  
Michael Schnürch
Keyword(s):  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Side Product ◽  
Π Stacking ◽  
Imidoyl Chloride

The title imidoyl chloride, C16H8Cl4N2, has formed accidentally as a side product during the synthesis of a quinolin-3-one derivative. The molecule is not flat [the dihedral angle between the 4,6-dichloroquinoline and the imidoyl chloride planes is 53.43 (5)°], preventing π-conjugation over the complete entity. In the crystal, C—H...N hydrogen bonding between a chlorophenyl C—H group and the quinoline N atom, as well as π–π stacking between neighbouring quinoline rings, consolidate the packing.

scholarly journals 2,3-Dichloro-3′,4′-dihydroxybiphenyl

IUCrData ◽  
2019 ◽  
Vol 4 (5) ◽  
Author(s):  
Ram Dhakal ◽  
Sean Parkin ◽  
Hans-Joachim Lehmler
Keyword(s):  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Stacking ◽  
Benzene Rings

The title compound [systematic name: 4-(2,3-Dichlorophenyl)benzene-1,2-diol], C12H8Cl2O2, is a putative dihydroxylated metabolite of 2,3-dichlorobiphenyl (PCB 5). The title structure displays intramolecular O—H...O hydrogen bonding, and the π–π stacking distance between inversion-related chlorinated benzene rings of the title compound is 3.371 (3) Å. The dihedral angle between two benzene rings is 59.39 (8)°.

scholarly journals Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate

2009 ◽  
Vol 65 (6) ◽  
pp. o1199-o1200 ◽  
Author(s):  
Yan-Ping Hong ◽  
Bao-An Song ◽  
Xin-Chen Shangguan
Keyword(s):  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Packing ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

In the molecule of title compound, C17H18FN2O4PS, both the benzene ring with its conjunction C atom and the benzothiazole ring with its conjunction N atom are close to planar (the maximum deviations are 0.0267 and 0.0427 Å for the benzene and benzothiazole rings, respectively), the dihedral angle between the planes of the benzothiazole and benzene rings is 119.05 (3)°. The molecular packing is stabilized by intermolecular N—H...O, C—H...N and C—H...F hydrogen bonding, and by C—H...π and π–π stacking interactions [centroid–centroid distances = 2.99 (2), 2.96 (3), 2.88 (2) and 3.773 (4) Å].

scholarly journals Crystal structure of 2-(1,3-dioxoindan-2-yl)isoquinoline-1,3,4-trione

2015 ◽  
Vol 71 (1) ◽  
pp. o6-o7
Author(s):  
Raza Murad Ghalib ◽  
C. S. Chidan Kumar ◽  
Rokiah Hashim ◽  
Othman Sulaiman ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Membered Ring ◽  
Envelope Conformation ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking

In the title isoquinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitrogen-substituted C atom being the flap. The planes of the indane benzene ring and the isoquinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, molecules are linked into chains extending along thebcplaneviaC—H...O hydrogen-bonding interactions, enclosingR22(8) andR22(10) loops. The chains are further connected by π–π stacking interations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to thebaxis.

scholarly journals 5-Anilino-4-chloro-3H-1,2-dithiol-3-one

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
Khaled Boukebbous ◽  
El Adoui Laifa ◽  
Aimery De Mallmann ◽  
Mostafa Taoufik
Keyword(s):  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Dimensional Network ◽  
Centroid Distance

In the title compound, C9H6ClNOS2, the two rings subtend a dihedral angle of 51.9 (7)°. The S—S bond has a length of 2.061 (2) Å. In the crystal, hydrogen-bonding interactions and π–π stacking [centroid–centroid distance = 3.927 (2) Å] contacts link the molecules into a three-dimensional network.

scholarly journals 3-Bromo-2-hydroxybenzaldehyde

2012 ◽  
Vol 68 (8) ◽  
pp. o2484-o2484
Author(s):  
Jessica B. Metlay ◽  
Joseph M. Tanski
Keyword(s):  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenol Group ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

The molecule of the title compound, C7H5BrO2, is almost planar (r.m.s. deviation from the plane of all the non-H atoms = 0.0271 Å) and displays intramolecular O—H...O hydrogen bonding between the phenol group and the aldehyde O atom. Packing is directed by weak intermolecular C—H...Br interactions and π-stacking between nearly parallel molecules [dihedral angle = 5.30 (6)° and centroid–centroid distance = 3.752 (1) Å].

scholarly journals Crystal structure of 4,4′-dibromo-2′,5′-dimethoxy-[1,1′-biphenyl]-2,5-dione (BrHBQBr)

2015 ◽  
Vol 71 (12) ◽  
pp. 1454-1456 ◽  
Author(s):  
Joseph E. Meany ◽  
Steven P. Kelley ◽  
Robert M. Metzger ◽  
Robin D. Rogers ◽  
Stephen A. Woski
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Methoxy Group ◽  
Halogen Bonding ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking

In the title compound, C14H10Br2O4, the dihedral angle between the aromatic rings is 67.29 (19)°. Both methoxy-group C atoms lie close to the plane of their attached ring [deviations = −0.130 (4) and 0.005 (5) Å]. In the crystal, molecules pack in a centrosymmetric fashion and interactviaa mixture of weak π–π stacking interactions [centroid–centoid separations = 4.044 (2) and 4.063 (3) Å], weak C—H...O hydrogen bonding, and Br...Br halogen bonding. This induces a geometry quite different than that predicted by theory.

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

2020 ◽  
Author(s):  
Abhishek Singh ◽  
Reman K. Singh ◽  
G Naresh Patwari
Keyword(s):  
Hydrogen Bonding ◽  
Rational Design ◽  
Biological Molecules ◽  
Conformational Space ◽  
X Ray Crystallography ◽  
Simple Strategy ◽  
Induced Folding ◽  
Π Stacking ◽  
Varying Length ◽  
Dynamics Simulations

The rational design of conformationally controlled foldable modules can lead to a deeper insight into the conformational space of complex biological molecules where non-covalent interactions such as hydrogen bonding and π-stacking are known to play a pivotal role. Squaramides are known to have excellent hydrogen bonding capabilities and hence, are ideal molecules for designing foldable modules that can mimic the secondary structures of bio-molecules. The π-stacking induced folding of bis-squaraines tethered using aliphatic primary and secondary-diamine linkers of varying length is explored with a simple strategy of invoking small perturbations involving the length linkers and degree of substitution. Solution phase NMR investigations in combination with molecular dynamics simulations suggest that bis-squaraines predominantly exist as extended conformations. Structures elucidated by X-ray crystallography confirmed a variety of folded and extended secondary conformations including hairpin turns and 𝛽-sheets which are determined by the hierarchy of π-stacking relative to N–H···O hydrogen bonds.

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

2020 ◽  
Author(s):  
Abhishek Singh ◽  
Reman K. Singh ◽  
G Naresh Patwari
Keyword(s):  
Hydrogen Bonding ◽  
Rational Design ◽  
Biological Molecules ◽  
Conformational Space ◽  
X Ray Crystallography ◽  
Simple Strategy ◽  
Induced Folding ◽  
Π Stacking ◽  
Varying Length ◽  
Dynamics Simulations

The rational design of conformationally controlled foldable modules can lead to a deeper insight into the conformational space of complex biological molecules where non-covalent interactions such as hydrogen bonding and π-stacking are known to play a pivotal role. Squaramides are known to have excellent hydrogen bonding capabilities and hence, are ideal molecules for designing foldable modules that can mimic the secondary structures of bio-molecules. The π-stacking induced folding of bis-squaraines tethered using aliphatic primary and secondary-diamine linkers of varying length is explored with a simple strategy of invoking small perturbations involving the length linkers and degree of substitution. Solution phase NMR investigations in combination with molecular dynamics simulations suggest that bis-squaraines predominantly exist as extended conformations. Structures elucidated by X-ray crystallography confirmed a variety of folded and extended secondary conformations including hairpin turns and 𝛽-sheets which are determined by the hierarchy of π-stacking relative to N–H···O hydrogen bonds.

The 1-Naphthol Dimer and Its Surprising Preference for π–π Stacking over Hydrogen Bonding

2019 ◽  
Vol 10 (11) ◽  
pp. 2836-2841 ◽  
Author(s):  
Nathan A. Seifert ◽  
Arsh S. Hazrah ◽  
Wolfgang Jäger
Keyword(s):  
Hydrogen Bonding ◽  
Π Stacking
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