scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one

2019 ◽  
Vol 75 (6) ◽  
pp. 812-815 ◽  
Author(s):  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Alev Sema Aydin ◽  
Erbil Ağar ◽  
Igor P. Matushko
Keyword(s):  
Surface Analysis ◽  
Molecular Electrostatic Potential ◽  
Tautomeric Form ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Potential Surfaces ◽  
Bond Forming ◽  
Compound C ◽  
Ring Motif

The title compound, C14H12N2O4, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, the rings making a dihedral angle of 4.99 (7)°. The molecular structure is stabilized by an intramolecular N—H...O hydrogen bond forming an S(6) ring motif. In the crystal, inversion-related molecules are linked by pairs of O—H...O hydrogen bonds, forming dimers with an R 2 2(18) ring motif. The dimers are linked by pairs of C—H...O contacts with an R 2 2(10) ring motif, forming ribbons extended along the [2\overline{1}0] direction. Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (33.9%), O...H/H...O (29.8%) and C...H/H...C (17.3%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-4-methylanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one

2019 ◽  
Vol 75 (6) ◽  
pp. 785-788
Author(s):  
Sevgi Kansiz ◽  
Alev Sema Aydin ◽  
Necmi Dege ◽  
Erbil Agar ◽  
Igor O. Fritsky
Keyword(s):  
Surface Analysis ◽  
Molecular Electrostatic Potential ◽  
Tautomeric Form ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Potential Surfaces ◽  
Compound C ◽  
Phenyl Rings ◽  
Ring Motif

The title compound, C15H15NO2, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, with the two phenyl rings twisted relative to each other by 9.60 (18)°. There is an intramolecular N—H...O hydrogen bond present forming an S(6) ring motif. In the crystal, pairs of O—H...O hydrogen bonds link adjacent molecules into inversion dimers with an R 2 2(18) ring motif. The dimers are linked by very weak π–π interactions, forming layers parallel to (\overline{2}01). Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions, indicating that the most important contributions for the crystal packing are from H...H (55.2%), C...H/H...C (22.3%) and O...H/H...O (13.6%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

2020 ◽  
Vol 76 (5) ◽  
pp. 642-645
Author(s):  
Younos Bouzian ◽  
Sevgi Kansiz ◽  
Lhassane Mahi ◽  
Noureddine Hamou Ahabchane ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Molecular Electrostatic Potential ◽  
Crystal Packing ◽  
Heterocyclic Ring ◽  
Ester Group ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Potential Surfaces ◽  
Compound C

The asymmetric unit of the title compound, C22H31NO3, comprises of one molecule. The molecule is not planar, with the carboxylate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual molecules are linked by aromaticC—H...Ocarbonyl hydrogen bonds into chains running parallel to [001]. Slipped π–π stacking interactions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, two-dimensional fingerprint plots and molecular electrostatic potential surfaces were used to quantify the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (72%), O...H/H...O (14.5%) and C...H/H...C (5.6%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-2-{[(2,4-dimethylphenyl)imino]methyl}-4-methylphenol

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Sevgi Kansiz ◽  
Adem Gul ◽  
Necmi Dege ◽  
Erbil Agar ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Tautomeric Form ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Ring Motif

The title compound, C16H17NO, is a Schiff base that exists in the enol–imine tautomeric form and adopts a Z configuration. The molecule is non-planar, with the twisted rings making a dihedral angle of 39.92 (4)°. The intramolecular O—H...N hydrogen bond forms an S(6) ring motif. In the crystal, molecules are linked by C—H...π interactions and very weak π-π stacking interactions also help to consolidate the crystal packing. A Hirshfeld surface analysis was performed to investigate the contributions of different intermolecular contacts within the supramolecular structure. The major contributions are from H...H (65%), C...H (19.2%) and O...H (6.6%) interactions.

scholarly journals Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

2019 ◽  
Vol 75 (11) ◽  
pp. 1638-1642
Author(s):  
M. Beemarao ◽  
S. Silambarasan ◽  
A. Jamal Abdul Nasser ◽  
M. Purushothaman ◽  
K. Ravichandran
Keyword(s):  
Surface Analysis ◽  
Molecular Electrostatic Potential ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Intramolecular Interactions ◽  
Hirshfeld Surface Analysis ◽  
Maximum Deviation ◽  
Potential Surfaces ◽  
Compound C ◽  
Homo Lumo

The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H...O, O—H...N, C—H...O and C—H...Cl hydrogen bonds form inter- and intramolecular interactions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO–LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-4-{[4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Okan Simsek ◽  
Muharrem Dincer ◽  
Necmi Dege ◽  
Eiad Saif ◽  
Ibrahim Yilmaz ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Molecular Geometry ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Orthorhombic Space Group ◽  
Bond Forming ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title cyclobutyl compound, C18H18N2O3S, was synthesized by the interaction of 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine and maleic anhydride, and crystallizes in the orthorhombic space group P212121 with Z′ = 1. The molecular geometry is partially stabilized by an intramolecular N—H...O hydrogen bond forming an S 1 1(7) ring motif. The molecule is non-planar with a dihedral angle of 88.29 (11)° between the thiazole and benzene rings. In the crystal, the molecules are linked by O—H...N hydrogen bonds, forming supramolecular ribbons with C 1 1(9) chain motifs. To further analyze the intermolecular interactions, a Hirshfeld surface analysis was performed. The results indicate that the most important contributions to the overall surface are from H...H (43%), C...H (18%), O...H (17%) and N...H (6%), interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one

2019 ◽  
Vol 75 (1) ◽  
pp. 33-37 ◽  
Author(s):  
Karim Chkirate ◽  
Sevgi Kansiz ◽  
Khalid Karrouchi ◽  
Joel T. Mague ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

In the title compound, C10H8Cl2N2O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linked by C—H...π interactions, forming layers lying parallel to (10\overline{1}). The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl...H/H...Cl (30.5%) and H...H (22.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (3Z)-7-methoxy-3-(2-phenylhydrazinylidene)-1-benzofuran-2(3H)-one

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Ulviyya F. Askerova ◽  
Sevinc H. Mukhtarova ◽  
Rizvan K. Askerov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C ◽  
Ring Motif

In the title compound, C15H12N2O3, pairs of molecules are linked into dimers by N—H...O hydrogen bonds, forming an R 2 2(12) ring motif, with the dimers stacked along the a axis. These dimers are connected through π–π stacking interactions between the centroids of the benzene and furan rings of their 2,3-dihydro-1-benzofuran ring systems. Furthermore, there exists a C—H...π interaction that consolidates the crystal packing. A Hirshfeld surface analysis indicates that the most important contacts are H...H (40.7%), O...H/H...O (24.7%), C...H/H...C (16.1%) and C...C (8.8%).

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

2019 ◽  
Vol 75 (12) ◽  
pp. 1880-1883 ◽  
Author(s):  
Said Daoui ◽  
Emine Berrin Çınar ◽  
Fouad El Kalai ◽  
Rafik Saddik ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Thiophene Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Pyridazine Ring ◽  
Ring Motif ◽  
Good Agreement

In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into dimers with an R 2 2(8) ring motif. The dimers are linked by C—H...O interactions, forming layers parallel to the bc plane. The theoretical geometric parameters are in good agreement with XRD results. The intermolecular interactions were investigated using a Hirshfeld surface analysis and two-dimensional fingerprint plots. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are by H...H (39.7%), C...H/H...C (17.3%) and O...H/H...O (16.8%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(2-fluorophenyl)-1H-tetrazole-5(4H)-thione

2020 ◽  
Vol 76 (7) ◽  
pp. 1007-1011
Author(s):  
Rizvan K. Askerov ◽  
Abel M. Maharramov ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Anzurat A. Akobirshoeva ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Face To Face ◽  
Compound C ◽  
Benzene Rings ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the crystal of the title compound, C7H5FN4S, the molecules are non-planar, with dihedral angle formed by least-squares planes of tetrazole and benzene rings of 59.94 (8) °. The crystal packing is formed by N—H...S hydrogen bonds, which link the molecules into centrosymmetric dimers with an R 2 2(8) ring motif, and by the offset face-to-face π–π stacking interactions between the benzene rings, which join the dimers into layers parallel to (100). The Hirshfeld surface analysis shows that the most important contributions to the surface contacts are from N...H/H...N (21.9%), S...H/H...S (21.1%), H...H (14.6%), F...H/H...F (11.8%) and C...H/H...C (9.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one

2019 ◽  
Vol 75 (5) ◽  
pp. 650-654 ◽  
Author(s):  
Fouad El Kali ◽  
Sevgi Kansiz ◽  
Said Daoui ◽  
Rafik Saddik ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Molecular Electrostatic Potential ◽  
Potential Surface ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Molecular Electrostatic Potential Surface

The asymmetric unit of the title compound, C17H12Cl2N2O, contains one independent molecule. The molecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96 (2)° and the dichlorophenyl ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 82.38 (11)°. In the crystal, pairs of N—H...O hydrogen bonds link the molecules to form inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C—H...O interactions, forming layers parallel to the bc plane. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the molecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are by H...H (31.4%), Cl...H/H...Cl (19.9%) and C...H/H...C (19%) contacts.

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