The interplay between hydrogen bonding and π–π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2π + 2π]-cycloaddition of thyminyl compounds

2012 ◽  
Vol 11 (12) ◽  
pp. 1938 ◽  
Author(s):  
Priscilla Johnston ◽  
Ekaterina I. Izgorodina ◽  
Kei Saito
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Stacking Interactions ◽  
Π Stacking

scholarly journals Crystal structure of bromido(η6-1-isopropyl-4-methylbenzene)(7-oxocyclohepta-1,3,5-trien-1-olato-κ2O,O′)osmium

2018 ◽  
Vol 74 (3) ◽  
pp. 275-277 ◽  
Author(s):  
Hadley S. Clayton ◽  
Kgaugelo C. Tapala ◽  
Andreas Lemmerer
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Stacking Interactions ◽  
Π Stacking

In the title compound, [OsBr(C10H14)(C7H5O2)], the central OsIIion is ligated by a hexahaptic η6p-cymene ring, a Br−ligand and two O atoms of a chelating tropolonate group. Thep-cymene ligand presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different orientations with occupancy values of 0.561 (15) and 0.439 (15). The crystal packing features C—H...O and C—H...Br hydrogen bonding. Aromatic π–π stacking interactions are also observed between adjacent non-benzenoid aromatic tropolone rings.

Hydrogen-bonded chains in threecis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands

2014 ◽  
Vol 70 (3) ◽  
pp. 297-301 ◽  
Author(s):  
Chi Nguyen Thi Thanh ◽  
Ngan Nguyen Bich ◽  
Luc Van Meervelt
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Stacking Interactions ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Amine Ligands ◽  
Hydrogen Bonded

The crystal structures ofcis-dichlorido(ethylamine-κN)(piperidine-κN)platinum(II), [PtCl2(C2H7N)(C5H11N)], (I),cis-dichlorido(3-methoxyaniline-κN)(piperidine-κN)platinum(II), [PtCl2(C5H11N)(C7H9NO)], (II), andcis-dichlorido(piperidine-κN)(quinoline-κN)platinum(II), [PtCl2(C5H11N)(C9H7N)], (III), have been determined at 100 K in order to verify the influence of the nonpiperidine ligand on the geometry and crystal packing. The crystal packing is characterized by N—H...Cl hydrogen bonding, resulting in the formation of chains of molecules connected in a head-to-tail fashion. Hydrogen-bonding interactions play a major role in the packing of (I), where the chains further aggregate into planes, but less so in the case of (II) and (III), where π–π stacking interactions are of greater importance.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking 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 Crystal structure and Hirshfeld surface analysis of (E)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one

2019 ◽  
Vol 75 (6) ◽  
pp. 746-750
Author(s):  
Cemile Baydere ◽  
Merve Taşçı ◽  
Necmi Dege ◽  
Mustafa Arslan ◽  
Yusuf Atalay ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Flat Surface ◽  
Crystal Packing ◽  
Shape Index ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Surface Patches ◽  
Π Stacking

A novel chalcone, C20H20O, derived from benzylidenetetralone, was synthesized via Claissen–Schmidt condensation between tetralone and 2,4,6-trimethylbenzaldehyde. In the crystal, molecules are linked by C—H...O hydrogen bonds, producing R 2 2(20) and R 2 4(12) ring motifs. In addition, weak C—H...π and π-stacking interactions are observed. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (66.0%), H...C/ C...H (22.3%), H...O/O...H (9.3%), and C...C (2.4%) interactions. Shape-index plots show π–π stacking interactions and the curvedness plots show flat surface patches characteristic of planar stacking.

5-Nitrosalicylaldehyde (2-hydroxybenzoyl)hydrazone

2006 ◽  
Vol 62 (7) ◽  
pp. o3026-o3027 ◽  
Author(s):  
Hong-Mei Xu ◽  
Shi-Xiong Liu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking

The molecule of the title compound, C14H11N3O5, is approximately planar, the dihedral angles between the two aromatic rings being 4.63 (7)°. O—H...N, N—H...O and O—H...O hydrogen bonds and π–π stacking interactions help to consolidate the crystal packing.

Supramolecular structures of N 4-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines

2003 ◽  
Vol 59 (2) ◽  
pp. 263-276 ◽  
Author(s):  
Manuel Melguizo ◽  
Antonio Quesada ◽  
John N. Low ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Electronic Structures ◽  
Supramolecular Structure ◽  
Supramolecular Structures ◽  
Stacking Interactions ◽  
Molecular Electronic ◽  
Π Stacking

The molecular and supramolecular structures of eight N 4-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines are discussed, along with one analogue containing no nitroso substituent. The nitroso derivatives all exhibit polarized molecular-electronic structures leading to extensive charge-assisted hydrogen bonding between the molecules. The intermolecular interactions include hard hydrogen bonds of N—H...O and N—H...N types, together with O—H...O and O—H...N types in the monohydrate of 2-amino-6-benzyloxy-4-piperidino-5-nitrosopyrimidine, soft hydrogen bonds of C—H...O, C—H...π(arene) and N—H...π(arene) types and aromatic π...π stacking interactions. The predominant supramolecular structure types take the form of chains and sheets, but no two of the structures determined here exhibit the same combination of hydrogen-bond types.

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