scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-N-(4-propyloxybenzylidene)benzo[d]thiazol-2-amine

2020 ◽  
Vol 76 (10) ◽  
pp. 1591-1594
Author(s):  
Ropak A. Sheakh Mohamad ◽  
Wali M. Hamad ◽  
Hashim J. Aziz ◽  
Necmi Dege
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Condensation Reaction ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Thiazole Ring ◽  
Stacking Interactions ◽  
Compound C ◽  
Phenyl Rings ◽  
Packing Arrangement

The title compound, C17H16N2OS, was synthesized by a condensation reaction between 2-amino benzothiazole and 4-N-propoxybenzaldehyde. The benzo[d]thiazole ring system is nearly planar (r.m.s. deviation 0.0088 Å) and makes a dihedral angle of 3.804 (12)° with the phenyl ring. The configuration about the C=N double bond is E. In the crystal structure, pairs of C—H...N hydrogen bonds and C—H...π interactions link the molecules into inversion dimers with an R 2 2(16) ring motif. These dimers are additionally linked by weak π–π stacking interactions between the phenyl rings, leading to a layered arrangement parallel to (010). Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H...H (47.9%) and C...H/H...C (25.6%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-{[(4-iodophenyl)imino]methyl}-4-nitrophenol

2020 ◽  
Vol 76 (7) ◽  
pp. 1146-1149
Author(s):  
Md. Serajul Haque Faizi ◽  
Tenzile Alagöz ◽  
Ruby Ahmed ◽  
Emine Berrin Cinar ◽  
Erbil Agar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Condensation Reaction ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Orthorhombic Space Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Packing Arrangement ◽  
Phenol Ring

The title compound, C13H9IN2O3, was synthesized by a condensation reaction between 2-hydroxy-5-nitrobenzaldehyde and 4-iodoaniline, and crystallizes in the orthorhombic space group Pna21. The 4-iodobenzene ring is inclined to the phenol ring by a dihedral angle of 39.1 (2)°. The configuration about the C=N double bond is E. The crystal structure features C—H...O hydrogen-bonding interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are O...H/H...O (26.9%) and H...H (22.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1H-indazol-1-yl)methyl]-3-phenyl-4,5-dihydroisoxazole

2019 ◽  
Vol 75 (1) ◽  
pp. 71-74 ◽  
Author(s):  
Mohammed Boulhaoua ◽  
Sevgi Kansiz ◽  
Mohamed El Hafi ◽  
Sanae Lahmidi ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Oxazole Ring ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C17H14N4O3, the indazole unit is planar to within 0.0171 (10) Å and makes dihedral angles of 6.50 (6) and 6.79 (4)°, respectively, with the nitro and pendant phenyl groups. The conformation of the oxazole ring is best described as an envelope. In the crystal, oblique stacks along the a-axis direction are formed by π–π stacking interactions between the indazole unit and the pendant phenyl rings of adjacent molecules. The stacks are linked into pairs through C—H...O hydrogen bonds. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (36.3%), O...H/H...O (23.4%), C...H/H...C (13.4%) and N...H/H...N (11.4%) 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 2,2,2-trifluoro-1-(7-methylimidazo[1,2-a]pyridin-3-yl)ethan-1-one

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Firudin I. Guseinov ◽  
Konstantin I. Kobrakov ◽  
Bogdan I. Ugrak ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Fingerprint Plots ◽  
Compound C

The bicyclic imidazo[1,2-a]pyridine core in the molecule of the title compound, C10H7F3N2O, is planar within 0.004 (1) Å. In the crystal, the molecules are linked by pairs of C—H...N and C—H...O hydrogen bonds, forming strips. These strips are connected by the F...F contacts into layers, which are further joined by π–π stacking interactions. The Hirshfeld surface analysis and fingerprint plots reveal that molecular packing is governed by F...H/H...F (31.6%), H...H (16.8%), C...H/H...C (13.8%) and O...H/H...O (8.5%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenylthiazolidin-2-iminium bromide

2019 ◽  
Vol 75 (10) ◽  
pp. 1544-1547 ◽  
Author(s):  
Gulnara Sh. Duruskari ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Taras Chyrka ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Thiazolidine Ring

In the cation of the title salt, C9H12N3S+·Br−, the thiazolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N—H...Br hydrogen bonds link the components into a three-dimensional network. Weak π–π stacking interactions between the phenyl rings of adjacent cations also contribute to the molecular packing. A Hirshfeld surface analysis was conducted to quantify the contributions of the different intermolecular interactions and contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-(naphthalen-2-yl)-N-[(Z)-4-propoxybenzylidene]-1,3-thiazol-2-amine

2020 ◽  
Vol 76 (6) ◽  
pp. 920-923
Author(s):  
Ropak A. Sheakh Mohamad ◽  
Wali M. Hamad ◽  
Hashim J. Aziz
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Thiazole Ring ◽  
Naphthalene Ring ◽  
Compound C ◽  
Additional Stabilization

The asymmetric unit of the title compound, C23H20N2OS, contains one slightly bent molecule. The naphthalene ring system and the thiazole ring are twisted with respect to each other, making a dihedral angle of 13.69 (10)°; the anisole ring is inclined to the plane of the naphthalene ring system, the dihedral angle being 14.22 (12)°. In the crystal structure, molecules are linked by C—H...π interactions, resulting in the formation of sheets parallel to (100). Within the sheets, very weak π–π stacking interactions lead to additional stabilization. Hirshfeld surface analysis and fingerprint plots reveal that the cohesion in the crystal structure is dominated by H...H (42.5%) and C...H/H...C (37.2%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1H)-one

2018 ◽  
Vol 74 (12) ◽  
pp. 1815-1820
Author(s):  
Nadeem Abad ◽  
Youssef Ramli ◽  
Tuncer Hökelek ◽  
Nada Kheira Sebbar ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Ring Plane ◽  
Compound C ◽  
Centroid Distance

The title compound, C16H19N5O, is built up from a planar quinoxalinone ring system linked through a methylene bridge to a 1,2,3-triazole ring, which in turn carries ann-butyl substituent. The triazole ring is inclined by 67.09 (4)° to the quinoxalinone ring plane. In the crystal, the molecules form oblique stacks along thea-axis direction through intermolecular C—HTrz...NTrz(Trz = triazole) hydrogen bonds, and offset π-stacking interactions between quinoxalinone rings [centroid–centroid distance = 3.9107 (9) Å] and π–π interactions, which are associated pairwise by inversion-related C—HDhydqn...π(ring) (Dhydqn = dihydroquinoxaline) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (52.7%), H...N/N...H (18.9%) and H...C/C...H (17.0%) interactions.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 5,5-diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione

2019 ◽  
Vol 75 (7) ◽  
pp. 951-956 ◽  
Author(s):  
Ismail Ghandour ◽  
Abdelouahed Bouayad ◽  
Tuncer Hökelek ◽  
Amal Haoudi ◽  
Frédéric Capet ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Bond Energy ◽  
Compound C ◽  
Phenyl Rings

The title compound, C21H16N2O2, consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl rings, while the dihedral angle between the two phenyl rings is 62.06 (5)°. In the crystal, intermolecular C—HProp...OImdzln (Prop = prop-2-yn-1-yl and Imdzln = imidazolidine) hydrogen bonds link the molecules into infinite chains along the b-axis direction. Two weak C—HPhen...π interactions are also observed. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (43.3%), H...C/C...H (37.8%) and H...O/O...H (18.0%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that the C—HProp...OImdzln hydrogen-bond energy in the crystal is −40.7 kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/6–311G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

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

2019 ◽  
Vol 75 (8) ◽  
pp. 1190-1194
Author(s):  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Sevinc H. Mukhtarova ◽  
Gunay Z. Mammadova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Face To Face ◽  
Compound C

In the title compound, C16H11Cl2N3O, the 4-methoxy-substituted benzene ring makes a dihedral angle of 41.86 (9)° with the benzene ring of the benzonitrile group. In the crystal, molecules are linked into layers parallel to (020) by C—H...O contacts and face-to-face π–π stacking interactions [centroid–centroid distances = 3.9116 (14) and 3.9118 (14) Å] between symmetry-related aromatic rings along the a-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Cl...H/H...Cl (22.8%), H...H (21.4%), N...H/H...N (16.1%), C...H/H...C (14.7%) and C...C (9.1%) 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%).

Sign in / Sign up

Export Citation Format

Share Document