scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate

2018 ◽  
Vol 74 (9) ◽  
pp. 1290-1294 ◽  
Author(s):  
Mehmet Akkurt ◽  
Abel M. Maharramov ◽  
Gulnara Sh. Duruskari ◽  
Flavien A. A. Toze ◽  
Ali N. Khalilov
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
The Mean ◽  
Thiazolidine Ring ◽  
Puckering Parameters

In the cation of the title salt, C15H15N4S+·Br−·H2O, the central thiazolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.279 (4) Å and φ(2) = 222.5 (9)°. The mean plane of the thiazolidine ring makes dihedral angles of 12.4 (2) and 66.8 (3)° with the pyridine and phenyl rings, respectively. The pyridine ring in the title molecule is essentially planar (r.m.s deviation = 0.005 Å). In the crystal, the cations, anions and water molecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (\overline{1}20) planes via O—H...Br, N—H...Br and N—H...N hydrogen bonds. C—H...π interactions also help in the stabilization of the molecular packing. Hirshfeld surface analysis and 2D (two-dimensional) fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (35.5%), C...H/H...C (23.9%), Br...H/H...Br (16.4%), N...H/H...N (10.6%) and S...H/H...S (7.9%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile

2021 ◽  
Vol 77 (2) ◽  
pp. 195-199
Author(s):  
Farid N. Naghiyev ◽  
Maria M. Grishina ◽  
Victor N. Khrustalev ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C28H21N3O, the 1,2-dihydropyridine ring of the 1,2,7,8-tetrahydroisoquinoline ring system is planar as expected, while the cyclohexa-1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters Q T = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the isoquinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, molecules are linked via N—H...O and C—H...N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C—H...π bonds with a strong interaction involving the phenyl H atoms. The role of the intermolecular interactions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (46.0%), C...H/H...C (35.1%) and N...H/H...N (10.5%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (RS)-3-hydroxy-2-{[(3aRS,6RS,7aRS)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1H-isoindol-6-yl]methyl}isoindolin-1-one

2021 ◽  
Vol 77 (3) ◽  
pp. 260-265
Author(s):  
Dmitriy F. Mertsalov ◽  
Maryana A. Nadirova ◽  
Elena A. Sorokina ◽  
Marina A. Vinokurova ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Central Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

The title compound, C24H24N2O5S, crystallizes with two independent molecules (A and B) in the asymmetric unit. In the central ring systems of both molecules, the tetrahydrofuran rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In molecules A and B, the nine-membered groups attached to the central ring system are essentially planar (r.m.s. deviations of 0.002 and 0.003 Å, respectively). They form dihedral angles of 64.97 (9) and 56.06 (10)°, respectively, with the phenyl rings. In the crystal, strong intermolecular O—H...O hydrogen bonds and weak intermolecular C—H...O contacts link the molecules, forming a three-dimensional network. In addition weak π–π stacking interactions [centroid-to centroid distance = 3.7124 (13) Å] between the pyrrolidine rings of the nine-membered groups of A molecules are observed. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that the environments of the two molecules are very similar. The most important contributions for the crystal packing are from H...H (55.8% for molecule A and 53.5% for molecule B), O...H/H...O (24.5% for molecule A and 26.3% for molecule B) and C...H/H...C (12.6% for molecule A and 15.7% for molecule B) interactions.

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 Synthesis, crystal structures and Hirshfeld surface analysis of 1,4-dibenzyl-6-methyl-1,4-dihydroquinoxaline-2,3-dione

2020 ◽  
Vol 76 (8) ◽  
pp. 1361-1364
Author(s):  
Emine Berrin Cinar ◽  
Ayman Zouitini ◽  
Youssef Kandri Rodi ◽  
Younes Ouzidan ◽  
Jérôme Marrot ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Network Structure ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean

The title quinoxaline molecule, C23H20N2O2, is not planar, the dihedral angle angle between the mean planes of the benzene rings being 72.54 (15)°. In the crystal, molecules are connected into chains extending parallel to (10\overline{1}) by weak C—H...O hydrogen bonds. Weak C—H...π interactions link the chains, forming a three-dimensional network structure. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H...H (48.7%), H...C/C...H (32.0%), H...O/O...H (15.4%), C...C (1.9%), H...N/N...H (1.1%) contacts.

scholarly journals Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of 4-[(4-allyl-2-methoxyphenoxy)methyl]-1-(4-methoxyphenyl)-1H-1,2,3-triazole

2020 ◽  
Vol 76 (6) ◽  
pp. 962-966
Author(s):  
Abdelmaoujoud Taia ◽  
Mohamed Essaber ◽  
Abdeljalil Aatif ◽  
Karim Chkirate ◽  
Tuncer Hökelek ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Bond Energy ◽  
Dimensional Network ◽  
Phenyl Rings

In the title molecule, C20H21N3O3, the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C—HMthphn...OMthphn (Mthphn = methoxyphenyl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C—H...π(ring) interactions, together with π–π stacking interactions [centroid-to-centroid distance = 3.7318 (10) Å] between parallel phenyl rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (48.7%) and H...C/C...H (23.3%) interactions. Computational chemistry reveals that the C—HMthphn...OMthphn hydrogen bond energy is 47.1 kJ mol−1. The theoretical structure, optimized by density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level, is compared with the experimentally determined molecular structure. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

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 [bis(diphenylphosphanyl)methane-κP]chloridobis[2-(pyridin-2-yl)phenyl-κ2 N,C 1]iridium(III)

2021 ◽  
Vol 77 (3) ◽  
pp. 217-221
Author(s):  
Ekkapong Klaimanee ◽  
Peerapong Sangwisut ◽  
Saowanit Saithong ◽  
Nararak Leesakul
Keyword(s):  
Surface Analysis ◽  
Three Dimensional ◽  
Chloride Anion ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Argon Gas ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Gas Atmosphere ◽  
Phenyl Rings

The title IrIII complex, [Ir(C11H8N)2Cl(C25H22P2)], was synthesized from the substitution reaction between the (ppy)2Ir(μ-Cl)2Ir(ppy)2 (ppy = deprotonated 2-phenylpyridine, C11H8N−) dimer and 1,1-bis(diphenylphosphanyl)methane (dppm, C25H22P2) under an argon gas atmosphere for 20 h. The IrIII atom is coordinated by two C,N-bidentate ppy anions, a unidentate dppm ligand and a chloride anion in a distorted octahedral IrC2N2PCl arrangement. The N donor atoms of the ppy ligands are mutually trans while the C atoms are cis. Intramolecular aromatic π–π stacking between the phenyl rings of ppy and dppm, and C—H...Cl interactions are observed. In the crystal, C—H...Cl and C—H...π contacts link the molecules into a three-dimensional network. A Hirshfeld surface analysis was carried out to further quantify the intermolecular interactions, and indicated that H...H contacts (63.9%) dominate the packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate

2018 ◽  
Vol 74 (7) ◽  
pp. 1021-1025
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Flavien A. A. Toze ◽  
Fatali E. Huseynov ◽  
Sarvinaz F. Hajiyeva
Keyword(s):  
Benzene Ring ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Face To Face ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Group Centroid

In the anion of the title hydrated salt, C2H10N2 2+·C21H13N3O8S2−·2H2O, the planes of the phenyl rings and the benzene ring of the 5-nitro-2-oxidobenzenesulfonate group are inclined to one another by 44.42 (11), 56.87 (11) and 77.70 (12)°. In the crystal, the anions are linked to the cations and the water molecules by N—H...O and O—H...O hydrogen bonds, forming a three-dimensional network. Furthermore, there are face-to-face π–π stacking interactions between the centroids of one phenyl ring and the benzene ring of the 5-nitro-2-oxidobenzenesulfonate group [centroid–centroid distance = 3.8382 (13) Å and slippage = 1.841 Å]. A Hirshfeld surface analysis was conducted to verify the contributions of the different intermolecular interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4H-furo[2,3-f]isoindole-4-carboxylate

2021 ◽  
Vol 77 (2) ◽  
pp. 86-90
Author(s):  
Vladimir P. Zaytsev ◽  
Lala V. Chervyakova ◽  
Elena A. Sorokina ◽  
Kirill A. Vasilyev ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Puckering Parameters

In the title compound, C20H19NO5, the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q T = 0.3387 (11) Å, θ = 49.11 (19)° and φ = 167.3 (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Molecules are connected by intermolecular C—H...O hydrogen bonds, C—H...π interactions and π–π stacking interactions [centroid-to-centroid distance = 3.9536 (11) Å, with a slippage of 2.047 Å], forming a three-dimensional network. The most important contributions to the surface contacts are from H...H (46.3%), O...H/H...O (31.5%) and C...H/H...C (17.3%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2Z)-N,N-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide

2021 ◽  
Vol 77 (8) ◽  
pp. 829-833
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Aytan A. Niyazova ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H12F5N3O, the dihedral angle between the aromatic rings is 31.84 (8)°. In the crystal, the molecules are linked into dimers possessing crystallographic twofold symmetry by pairwise N—H...O hydrogen bonds and weak C—H...O hydrogen bonds and aromatic π–π stacking interactions link the dimers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from F...H/H...F (41.1%), H...H (21.8%), C...H/H...C (9.7%) C...C (7.1%) and O...H/H...O (7.1%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.

Sign in / Sign up

Export Citation Format

Share Document