scholarly journals Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-([1,1′-biphenyl]-4-yl)-2-oxoethyl]-3-methyl-1,4-dihydropyridin-4-iminium bromide

2018 ◽  
Vol 74 (5) ◽  
pp. 752-756 ◽  
Author(s):  
S. N. Sheshadri ◽  
Huey Chong Kwong ◽  
C. S. Chidan Kumar ◽  
Ching Kheng Quah ◽  
B. P. Siddaraju ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Phenyl Rings ◽  
Graph Set

In the cation of the title salt, C20H19N2O+·Br−, the phenyl rings are inclined to one another by 38.38 (8)°, whereas the central phenyl ring and the pyridiniminium ring are almost perpendicular with a dihedral angle of 87.37 (9)°. The N+=C cationic double bond was verified by the shortened bond length of 1.337 (2) Å. In the crystal, the Br− anion is linked to the cation by an N—H...Br hydrogen bond. C—H...O hydrogen bonds link adjacent pyridiniminium cations into inversion dimers with an R 2 2(18) graph-set motif. These dimers are stacked in a phenyl–phenyl T-shaped geometry through C—H...π interactions. A Hirshfeld surface analysis was conducted to verify the contributions of the different intermolecular interactions.

scholarly journals 2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (4) ◽  
pp. 516-521 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink ◽  
Thahira B. S. A. Ravoof
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Phenyl Ring ◽  
Hirshfeld Surface ◽  
Geometric Parameters ◽  
Hirshfeld Surface Analysis

The title dithiocarbazate ester, C16H16N2O2S2, comprises two almost planar residues,i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°. An intramolecular hydroxy-O—H...N(imine) hydrogen bond, leading to anS(6) loop, is noted. An analysis of the geometric parameters is consistent with the molecule existing as the thione tautomer, and the conformation about the C=N bond isE. The thione S and imine H atoms lie to the same side of the molecule, facilitating the formation of intermolecular N—H...S hydrogen bonds leading to eight-membered {...HNCS}2synthons in the crystal. These aggregates are connected by phenyl-C—H...O(hydroxy) interactions into a supramolecular layer in thebcplane; these stack with no directional interactions between them. An analysis of the Hirshfeld surface confirms the nature of the intermolecular interactions.

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 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 (2E)-3-(3-bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

2018 ◽  
Vol 74 (8) ◽  
pp. 1063-1066 ◽  
Author(s):  
S. N. Sheshadri ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
M. K. Veeraiah ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Compound C ◽  
Graph Set

In the molecule of the title compound, C17H14BrFO3, the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—H...O hydrogen bonds into dimeric units, forming rings of R 2 2(14) graph-set motif. The dimers are further connected by weak C—H...O hydrogen interactions, forming layers parallel to (10\overline{1}). Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 29.7% of the surface.

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 S-Benzyl 3-[1-(6-methylpyridin-2-yl)ethylidene]dithiocarbazate: crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (2) ◽  
pp. 261-266 ◽  
Author(s):  
Siti Aminah Omar ◽  
Chee Keong Chah ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Pyridyl Ring ◽  
Relative Importance

In the title dithiocarbazate ester, C16H17N3S2 (systematic name: (Z)-{[(benzylsulfanyl)methanethioyl]amino}[1-(6-methylpyridin-2-yl)ethylidene]amine), the central methylidenehydrazinecarbodithioate (C2N2S2) core is almost planar (r.m.s. deviation = 0.0111 Å) and forms dihedral angles of 71.67 (3)° with the approximately orthogonally inclined thioester phenyl ring, and 7.16 (7)° with the approximately coplanar substituted pyridyl ring. The latter arrangement and the Z configuration about the imine-C=N bond allows for the formation of an intramolecular hydrazine-N—H...N(pyridyl) hydrogen bond that closes an S(6) loop. In the crystal, phenyl-C—H...S(thione), methylene-C—H...π(pyridyl), methylene- and phenyl-C—H...π(phenyl) contacts connect molecules into supramolecular layers propagating in the bc plane; the layers stack along the a axis with no directional interactions between them. The analysis of the Hirshfeld surface indicates the relative importance of an intralayer phenyl-H...H(pyridyl) contact upon the molecular packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (1) ◽  
pp. 53-57
Author(s):  
Qin Ai Wong ◽  
Tze Shyang Chia ◽  
Huey Chong Kwong ◽  
C. S. Chidan Kumar ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Chalcone Derivative ◽  
Centroid Distance

The molecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the molecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, molecules are connected by pairs of weak intermolecular C—H...O hydrogen bonds into inversion dimers. The dimers are further linked by another C—H...O hydrogen bond and a C—H...F hydrogen bond into sheets parallel to (104). π–π interactions occur between the sheets, with a centroid–centroid distance of 3.8860 (11) Å. Hirshfeld surface analysis was used to investigate and quantify the intermolecular interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

2016 ◽  
Vol 72 (5) ◽  
pp. 716-719 ◽  
Author(s):  
Nur Hafiq Hanif Hassan ◽  
Amzar Ahlami Abdullah ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Benzene Rings

In the title chalcone derivative, C16H11ClF2O2, the enone group adopts anEconformation. The dihedral angle between the benzene rings is 0.47 (9)° and an intramolecular C—H...F hydrogen bond closes anS(6) ring. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and aromatic π–π stacking interactions are also observed [centroid–centroid separation = 3.5629 (18) Å]. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis.

scholarly journals (E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (5) ◽  
pp. 648-651 ◽  
Author(s):  
Amzar Ahlami Abdullah ◽  
Nur Hafiq Hanif Hassan ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the title compound, C23H14ClFO, the enone moiety adopts anEconformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates anS(6) ring motif. In the crystal, molecules are arranged into centrosymmetric dimersviapairs of C—H...F hydrogen bonds. The crystal structure also features C—H...π and π–π interactions. Hirshfeld surface analysis was used to confirm the existence of intermolecular interactions.

scholarly journals Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate

2019 ◽  
Vol 75 (6) ◽  
pp. 912-916 ◽  
Author(s):  
Younos Bouzian ◽  
Khalid Karrouchi ◽  
El Hassane Anouar ◽  
Rachid Bouhfid ◽  
Suhana Arshad ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Quinoline Derivative ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Bond Forming ◽  
Centroid Distance ◽  
The Mean ◽  
Graph Set

In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H...O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline mean plane. In the crystal, offset π–π interactions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related molecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H...H contacts make the largest contribution (50.8%) to the Hirshfeld surface.

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