scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of bis{2-[(pyridin-2-yl)amino]pyridinium} tetracyanonickelate(II)

2020 ◽  
Vol 76 (11) ◽  
pp. 1794-1798
Author(s):  
Zouaoui Setifi ◽  
Hela Ferjani ◽  
Fatima Setifi ◽  
Safa Ezzine ◽  
Mohammed Hadi Al-Douh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Molecular Salt

In the title molecular salt, (C10H10N3)2[Ni(CN)4], the dihedral angle between the pyridine rings in the cation is 1.92 (13)° and the complete anion is generated by a crystallographic centre of symmetry. An intramolecular N—H...N hydrogen bond occurs in the cation, which closes an S(6) ring. In the crystal, the components are linked by N—H...N and weak C—H...N hydrogen bonds, which generate chains propagating in the [101] direction. Weak aromatic π–π stacking interactions are also observed. A Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contact types in the crystal packing are N...H/H...N, C...H/H...C and H...H with contributions of 37.2, 28.3 and 21.9%, respectively.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

2021 ◽  
Vol 77 (8) ◽  
pp. 834-838
Author(s):  
Mohamed El Hafi ◽  
Sanae Lahmidi ◽  
Lhoussaine El Ghayati ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculation ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Π Stacking

The title compound {systematic name: (S,E)-3-[4-(furan-2-yl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-2-ylidene]-6-methyl-2H-pyran-2,4(3H)-dione}, C19H16N2O4, is constructed from a benzodiazepine ring system linked to furan and pendant dihydropyran rings, where the benzene and furan rings are oriented at a dihedral angle of 48.7 (2)°. The pyran ring is modestly non-planar [largest deviation of 0.029 (4) Å from the least-squares plane] while the tetrahydrodiazepine ring adopts a boat conformation. The rotational orientation of the pendant dihydropyran ring is partially determined by an intramolecular N—HDiazp...ODhydp (Diazp = diazepine and Dhydp = dihydropyran) hydrogen bond. In the crystal, layers of molecules parallel to the bc plane are formed by N—HDiazp...ODhydp hydrogen bonds and slipped π–π stacking interactions. The layers are connected by additional slipped π–π stacking interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (46.8%), H...O/O...H (23.5%) and H...C/C...H (15.8%) interactions, indicating that van der Waals interactions are the dominant forces in the crystal packing. Computational chemistry indicates that in the crystal the N—H...O hydrogen-bond energy is 57.5 kJ mol−1.

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 (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 (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 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 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Stephan G. Koller ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Molecular Salt

The title molecular salt, C17H30NSi+·C2H5O4S−, belongs to the class of a-aminosilanes and was synthesized by the alkylation of 1-[(benzyldimethylsilyl)methyl]piperidine using diethyl sulfate. This achiral salt crystallizes in the chiral space group P21. One of the Si—C bonds in the cation is unusually long [1.9075 (12) Å], which correlates with the adjacent quaternary N+ atom and was verified by quantum chemical calculations. In the crystal, the components are linked by weak C—H...O hydrogen bonds: a Hirshfeld surface analysis was performed to further investigate these intermolecular interactions and their effects on the crystal packing.

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 and Hirshfeld surface analysis of (E)-1-(4-chlorophenyl)-2-[2,2-dichloro-1-(4-fluorophenyl)ethenyl]diazene

2019 ◽  
Vol 75 (4) ◽  
pp. 465-469 ◽  
Author(s):  
Namiq Q. Shikhaliyev ◽  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
Khanim N. Bagirova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Face To Face ◽  
Compound C

In the title compound, C14H8Cl3FN2, the planes of the 4-fluorophenyl ring and the 4-chlorophenyl ring make a dihedral angle of 56.13 (13)°. In the crystal, molecules are stacked in a column along the a axis via a weak C—H...Cl hydrogen bond and face-to-face π–π stacking interactions [centroid–centroid distances = 3.8615 (18) and 3.8619 (18) Å]. The crystal packing is further stabilized by short Cl...Cl contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from Cl...H/H...Cl (31.2%), H...H (14.8%), C...H/H...C (14.0%), F...H/H...F (12.8%), C...C (9.0%) and Cl...Cl (6.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine

2019 ◽  
Vol 75 (1) ◽  
pp. 94-98 ◽  
Author(s):  
Lhoussaine El Ghayati ◽  
Youssef Ramli ◽  
Tuncer Hökelek ◽  
Mohamed Labd Taha ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C

The title compound, C20H17N3O3[systematic name: 2-(6-methyl-2,4-dioxopyran-3-ylidene)-4-(pyridin-4-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine], is built up from a benzodiazepine ring system linked to pyridyl and pendant dihydropyran rings, where the benzene and pyridyl rings are oriented at a dihedral angle of 43.36 (6)°. The pendant dihydropyran ring is rotationally disordered in a 90.899 (3):0.101 (3) ratio with the orientation of each component largely determined by intramolecular N—HDiazp...ODhydp(Diazp = diazepine and Dhydp = dihydropyran) hydrogen bonds. In the crystal, molecules are linked via pairs of weak intermolecular N—HDiazp...ODhydphydrogen bonds, forming inversion-related dimers withR22(26) ring motifs. The dimers are further connected along theb-axis direction by π–π stacking interactions between the pendant dihydropyran and pyridyl rings with centroid–centroid distances of 3.833 (3) Å and a dihedral angle of 14.51 (2)°. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (50.1%), H...C/C...H (17.7%), H...O/O...H (16.8%), C...C (7.7%) and H...N/N...H (5.3%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of N,N′-bis(3-tert-butyl-2-hydroxy-5-methylbenzylidene)ethane-1,2-diamine

2018 ◽  
Vol 74 (8) ◽  
pp. 1147-1150 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Irina A. Golenya ◽  
Necmi Dege
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C

The title compound, C26H36N2O2, crystallizes in the phenol–imine form. In the molecule, there are intramolecular O—H...N hydrogen bonds forming S(6) ring motifs, and the two aromatic rings are inclined to each other by 37.9 (7)°. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds, forming inversion dimers. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (77.5%), H...C/C...H (16%), H...O/O...H (3.1%) and H...N/N...H (1.7%) interactions.

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