scholarly journals Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-dihydro-1H-indole-2,3-dione

2019 ◽  
Vol 75 (8) ◽  
pp. 1140-1144
Author(s):  
Ibtissam Rayni ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
Jihad Sebhaoui ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interaction ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
Extended Conformation ◽  
Title Molecule

In the title molecule, C17H23NO2, the dihydroindole portion is planar (r.m.s. deviation = 0.0157 Å) and the nonyl substituent is in an `extended' conformation. In the crystal, the nonyl chains intercalate and the dihydroindoledione units are associated through C—H...O hydrogen bonds to form micellar blocks. Based on the Hirshfeld surface analysis, the most important intermolecular interaction is the H...H interaction.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate

2021 ◽  
Vol 77 (6) ◽  
pp. 643-646
Author(s):  
Nadeem Abad ◽  
Lhoussaine El Ghayati ◽  
Camille Kalonji Mubengayi ◽  
El Mokhtar Essassi ◽  
Savaş Kaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Ethyl Acetate ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Π Stacking ◽  
Title Molecule

In the title molecule, C18H16N2O3, the dihydroquinoxaline moiety, with the exception of the N atom is essentially planar with the inner part of the methylpropanoate group (CH2—CH2—O) nearly perpendicular to it. In the crystal, inversion dimers formed by C—H...O hydrogen bonds are connected into oblique stacks by π-stacking and C—H...π(ring) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-N-phenylacetamide

2021 ◽  
Vol 77 (6) ◽  
pp. 663-667
Author(s):  
Eman M. Sayed ◽  
Reda Hassanien ◽  
Shaaban K. Mohamed ◽  
Joel T. Mague ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
The Mean ◽  
Title Molecule

The title molecule, C29H29N3O4S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the isoquinoline unit. In the crystal, corrugated layers of molecules are formed by N—H...O, C—H...N and C—H...S hydrogen bonds together with C—H...π(ring) interactions. These layers are connected by C—H...O contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (45.2%), C...H/H...C (20.2%), O...H/H...O (15.8%) and N...H/H...N (11.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(E)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate

2021 ◽  
Vol 77 (7) ◽  
pp. 730-733
Author(s):  
Safiyyah A. H. Al-Waleedy ◽  
Shaaban K. Mohamed ◽  
Joel T. Mague ◽  
Mehmet Akkurt ◽  
Mohamed S. Abbady ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Pyridine Ring ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Title Molecule

In the title molecule, C21H20N2O3S, the styryl and ester substituents are displaced to opposite sides of the plane of the pyridine ring. In the crystal, C—H...O hydrogen bonds form chains extending parallel to the a-axis direction, which pack with partial intercalation of the styryl and ester substituents. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (43.6%), C...H/H...C (15.6%), O...H/H...O (14.9%) and N...H/H...N (11.2%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-(4-methoxyphenyl)-1-methyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidine

2019 ◽  
Vol 75 (5) ◽  
pp. 638-641
Author(s):  
Mohamed El Hafi ◽  
Sevgi Kansiz ◽  
Sanae Lahmidi ◽  
Mohammed Boulhaoua ◽  
Youssef Ramli ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Title Molecule

In the title molecule, C19H16N4O, the planar pyrazolopyrimidine moiety is inclined to the attached phenyl rings by 35.42 (4) and 54.51 (6)°. In the crystal, adjacent molecules are linked into chains parallel to [110] and [1\overline{1}0] by C—H...O and C—H...N hydrogen bonds. Additional C—H...π(ring) interactions lead to the formation of the final three-dimensional network structure. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are from H...H (48.2%), C...H/H...C (23.9%) and N...H/H...N (17.4%) contacts.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
C. John McAdam ◽  
Jim Simpson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Alkane Chain

The racemic title compound, [Fe(C5H5)(C16H27O2)], comprises an α,ω-diol-substituted undecyl chain with a ferrocenyl substituent at at one terminus. The alkane chain is inclined to the substituted ring of the ferrocene grouping by 84.22 (13)°. The ferrocene rings are almost eclipsed and parallel. The crystal structure features O—H...O and C—H...O hydrogen bonds and C—H...π contacts that stack the molecules along the c-axis direction. A Hirshfeld surface analysis reveals that H...H interactions (83.2%) dominate the surface contacts.

scholarly journals 6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (8) ◽  
pp. 1121-1125
Author(s):  
Lígia R. Gomes ◽  
John Nicolson Low ◽  
André Fonseca ◽  
Maria João Matos ◽  
Fernanda Borges
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Coumarin Derivative ◽  
Hirshfeld Surface ◽  
Supramolecular Structures ◽  
Hirshfeld Surface Analysis ◽  
Quinoline Ring ◽  
Π Interactions

The title coumarin derivative, C20H14N2O3, displays intramolecular N—H...O and weak C—H...O hydrogen bonds, which probably contribute to the approximate planarity of the molecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supramolecular structures feature C—H...O hydrogen bonds and π–π interactions, as confirmed by Hirshfeld surface analyses.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-dihydroquinazoline-2-carbothioamide

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Nasiba Pirnazarova ◽  
Ubaydullo Yakubov ◽  
Sevara Allabergenova ◽  
Akmaljon Tojiboev ◽  
Kambarali Turgunov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Torsion Angle ◽  
Phenyl Group ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Graph Set

The asymmetric unit of the title compound, C16H13N3OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the Cthioamide—Nthioamide—Cphenyl—Cphenyl torsion angle of 49.3 (3)° for molecule A and of 5.4 (3)° for molecule B. In the crystal, two intermolecular N—H...N hydrogen bonds lead to the formation of a dimer with R 2 2(10) graph-set notation. A Hirshfeld surface analysis revealed that H...H interactions are the most important intermolecular interactions, contributing 40.9% to the Hirshfeld surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands

2021 ◽  
Vol 77 (4) ◽  
pp. 412-415
Author(s):  
Sevgi Kansiz ◽  
Adnan M. Qadir ◽  
Necmi Dege ◽  
Li Yongxin ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Basic Solution ◽  
Two Dimensional ◽  
Nitrobenzoic Acid ◽  
Intermolecular Contacts ◽  
Additional Stabilization

The reaction of copper(II) sulfatepentahydrate with 2-nitrobenzoic acid and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex bis(2-nitrobenzoato-κO)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitrobenzoate)2(tmeda)]. Each carboxylate group of the 2-nitrobenzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitrogen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C—H...O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C—H...O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π–π stacking interactions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions of the complex are O...H/H...O (44.9%), H...H (34%) and C...H (14.5%).

scholarly journals Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate

2019 ◽  
Vol 75 (12) ◽  
pp. 1919-1924
Author(s):  
Abdelkader Ben Ali ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
Jihad Sebhaoui ◽  
Lhoussaine El Ghayati ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Gas Phase ◽  
Surface Analysis ◽  
Computational Study ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Methods ◽  
Important Interaction ◽  
The Mean ◽  
Title Molecule

In the title molecule, C13H16N4O3, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intramolecular C—H...O and C—H...π(ring) interactions. In the crystal, layers parallel to (101) are generated by O—H...N, N—H...O and N—H...N hydrogen bonds. The layers are connected by inversion-related pairs of C—H...O hydrogen bonds. The experimental molecular structure is close to the gas-phase geometry-optimized structure calculated by DFT methods. Hirshfeld surface analysis indicates that the most important interaction involving hydrogen in the title compound is the H...H contact. The contribution of the H...O, H...N, and H...H contacts are 13.6, 16.1, and 54.6%, respectively.

Sign in / Sign up

Export Citation Format

Share Document