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

2019 ◽  
Vol 75 (9) ◽  
pp. 1352-1356 ◽  
Author(s):  
Said Daoui ◽  
Emine Berrin Cinar ◽  
Fouad El Kalai ◽  
Rafik Saddik ◽  
Khalid Karrouchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Pyridazine Ring ◽  
Ring Motif

In this paper, we describe the synthesis of a new dihydro-2H-pyridazin-3-one derivative. The molecule, C18H16N2O, is not planar; the benzene and pyridazine rings are twisted with respect to each other, making a dihedral angle of 11.47 (2)°, and the toluene ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 89.624 (1)°. The molecular conformation is stabilized by weak intramolecular C—H...N contacts. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into inversion dimers with an R 2 2(8) ring motif. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional (2D) fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (56.6%), H...C/C...H (22.6%), O...H/H...O (10.0%) and N...C/C...N (3.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chlorobenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetate

2019 ◽  
Vol 75 (6) ◽  
pp. 892-895 ◽  
Author(s):  
Fouad El Kalai ◽  
Cemile Baydere ◽  
Said Daoui ◽  
Rafik Saddik ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Pyridazine Ring

The title pyridazinone derivative, C21H19ClN2O3, is not planar. The unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)° whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.19 (13)°]. In the crystal, C—H...O hydrogen bonds generate dimers with R 2 2(10) and R 2 2(24) ring motifs which are linked by C—H...O interactions, forming chains extending parallel to the c-axis direction. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most significant contributions to the crystal packing are from H...H (44.5%), C...H/H...C (18.5%), H...O/H...O (15.6%), Cl...H/H...Cl (10.6%) and C...C (2.8%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-2-(4-methylphenyl)diazen-1-yl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (7) ◽  
pp. 1122-1125
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Benzene Rings

In the tile compound, C17H17Cl2N3, the dihedral angle between the benzene rings is 62.73 (9)°. In the crystal, there are no classical hydrogen bonds. Molecules are linked by a pair of C—Cl...π interactions, forming an inversion dimer. A short intermolecular HL...HL contact [Cl...Cl = 3.2555 (9) Å] links the dimers, forming a ribbon along the c-axis direction. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H...H (45.4%), Cl...H/H...Cl (21.0%) and C...H/H...C (19.0%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)

2019 ◽  
Vol 75 (1) ◽  
pp. 81-85
Author(s):  
Seher Meral ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Aysen Alaman Agar ◽  
Galyna G. Tsapyuk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Supramolecular Chains

In the molecule of the title compound, C16H20N2O6S2, the mid-point of the C—C bond of the central ethane moiety is located on a twofold rotation axis. In the crystal, molecules are linked by N—H...O hydrogen bonds into supramolecular chains propagating along the [101] direction. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (43.1%), O...H/H...O (40.9%), C...H/H...C (8.8%) and C...C (5.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (2) ◽  
pp. 146-149
Author(s):  
Zeliha Atioğlu ◽  
S. Bindya ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
The Other ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
The One

In the title compound, C15H10BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H...π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br...H and F...H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl...H/H...Cl (20.8%), followed by C...H/H...C (31.1%), H...H (21.7%), Br...H/H...Br (14.2%), F...H/H...F (9.8%), O...H/H...O (9.7%).

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl 6′-amino-2′-(chloromethyl)-5′-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4′-pyran]-3′-carboxylate

2021 ◽  
Vol 77 (7) ◽  
pp. 739-743
Author(s):  
Farid N. Naghiyev ◽  
Maria M. Grishina ◽  
Victor N. Khrustalev ◽  
Mehmet Akkurt ◽  
Afet T. Huseynova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Molecular Conformation ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Ring Motif

The molecular conformation of the title compound, C17H14ClN3O4, is stabilized by an intramolecular C—H...O contact, forming an S(6) ring motif. In the crystal, the molecules are connected by N—H...O hydrogen-bond pairs along the b-axis direction as dimers with R 2 2(8) and R 2 2(14) ring motifs and as ribbons formed by intermolecular C—H...N hydrogen bonds. There are weak van der Waals interactions between the ribbons. The most important contributions to the surface contacts are from H...H (34.9%), O...H/H...O (19.2%), C...H/H...C (11.9%), Cl...H/H...Cl (10.7%) and N...H/H...N (10.4%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-ethoxynaphthalen-1-yl)methylidene]-5,6,7,8-tetrahydronaphthalen-1-amine

2018 ◽  
Vol 74 (10) ◽  
pp. 1513-1516 ◽  
Author(s):  
Sevgi Kansiz ◽  
Mustafa Macit ◽  
Necmi Dege ◽  
Galyna G. Tsapyuk
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Schiff Base Compound ◽  
Base Compound

In the title Schiff base compound, C23H23NO, the two ring systems are twisted by 51.40 (11)° relative to each other. In the crystal, the molecules are connected by weak C—H...π interactions, generating a three-dimensional supramolecular structure. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (67.2%), C...H/H...C (26.7%) and C...C (2.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{[(E)-4-(heptyloxy)benzylidene]amino}-N-(naphthalen-2-yl)-1,3-thiazol-2-amine

2020 ◽  
Vol 76 (7) ◽  
pp. 1092-1095
Author(s):  
Ropak A. Sheakh Mohamad ◽  
Hashim J. Aziz ◽  
Wali M. Hamad
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Torsion Angle ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Thiazole Ring ◽  
Torsion Angles ◽  
Compound C

In the title compound, C27H28N2OS, the naphthalene unit is planar to within 0.015 (2) Å and makes a dihedral angle of 14.24 (16)° with the thiazole ring. The anisole ring is inclined to the thiazole ring by a dihedral angle of 13.18 (23)°. The torsion angle between the heptyl chain and the anisole ring is 61.1 (4)°. These dihedral and torsion angles render the molecule non-planar. In the crystal, molecules are linked by C—H...π interactions, forming zigzag chains that propagate parallel to the b axis. The roles of the various intermolecular interactions in the crystal packing were clarified by Hirshfeld surface analysis; the most important contributions are from H...H (51.5%) and C...H/H...C (31.8%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-1-[(4,7-dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate

2018 ◽  
Vol 74 (11) ◽  
pp. 1674-1677
Author(s):  
Ercan Aydemir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Hasan Genc ◽  
Snizhana V. Gaidai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Organic Molecule ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C13H14N4O·2H2O, the organic molecule is almost planar. In the crystal, the molecules are linked by O—H...O, N—H...O and O—H...N hydrogen bonds, forming a two-dimensional network parallel to (10\overline{1}). Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (55.4%), H...O/O...H (14.8%), H...C/C...H (11.7%) and H...N/N...H (8.3%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-(4-fluorophenyl)diazenyl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (6) ◽  
pp. 811-815 ◽  
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12 (14)°. The crystal structure is stabilized by a short Cl...H contact, C—Cl...π and van der Waals interactions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (33.3%), Cl...H/H...Cl (22.9%) and C...H/H...C (15.5%) interactions are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

2018 ◽  
Vol 74 (12) ◽  
pp. 1746-1750 ◽  
Author(s):  
Asmaa Saber ◽  
Nada Kheira Sebbar ◽  
Tuncer Hökelek ◽  
Brahim Hni ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Hydrogen Bonded

In the title compound, C21H20N4O2, the intramolecular C—H...O hydrogen-bonded benzodiazolone moieties are planar to within 0.017 (1) and 0.026 (1) Å, and are oriented at a dihedral angle of 57.35 (3)°. In the crystal, two sets of intermolecular C—H...O hydrogen bonds generate layers parallel to the bc plane. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (51.8%), H...C/C...H (30.7%) and H...O/O...H (11.2%) interactions.

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