scholarly journals Crystal structure and Hirshfeld surface analysis of ((S,S)-2,2′-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)

2021 ◽  
Vol 77 (5) ◽  
pp. 579-582
Author(s):  
Yuta Okumura ◽  
Yuji Takiguchi ◽  
Daisuke Nakane ◽  
Takashiro Akitsu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis

In the title complex, [Sm(NO3)3(C30H28N2O4)], the Sm atom is surrounded by ten O atoms. The (S,S)-2,2′-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolate) ligand, obtained from o-vanillin and (1S,2S)-(−)-1,2-diphenylethylenediamine, exhibits a slightly distorted planar arrangement of the four coordinated O atoms. In the crystal, the complex shows intramolecular N—H...O hydrogen bonds and weak intermolecular C—H...O hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are from H...H (33.5%), O...H (34.1%) and C...H (21.7%) contacts.

scholarly journals Bis(4-methoxychalcone 4-ethylthiosemicarbazonato-κ2 N 1,S)zinc(II): crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (2) ◽  
pp. 151-157
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Imine Bond ◽  
Chelate Rings

The title ZnII complex, [Zn(C19H20N3OS)2] {systematic name: bis[(N-ethyl-N′-{(Z)-[(2E)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}carbamimidoyl)sulfanido]zinc(II)}, features a tetrahedrally coordinated ZnII ion within an N2S2 donor set provided by two N,S-chelating thiosemicarbazone anions. The resulting five-membered Zn,C,N2,S chelate rings adopt different conformations, i.e. almost planar and an envelope with the Zn atom being the flap atom. The configuration about the imine bond within the chelate ring is Z but those about the exocyclic imine and ethylene bonds are E. In the crystal, supramolecular [100] chains mediated by thioamide-N—H...S(thione) hydrogen bonds and eight-membered thioamide {...HNCS}2 synthons are observed. A range of interactions, including C—H...O, C—H...π, C—H...π(chelate ring) and π(methoxybenzene)—π(chelate ring) consolidate the packing. The Hirshfeld surface analysis performed on the title complex also indicates the influence of the interactions involving the chelate rings upon the packing along with the more conventional contacts.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
C. John McAdam ◽  
Jim Simpson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Alkane Chain

The racemic title compound, [Fe(C5H5)(C16H27O2)], comprises an α,ω-diol-substituted undecyl chain with a ferrocenyl substituent at at one terminus. The alkane chain is inclined to the substituted ring of the ferrocene grouping by 84.22 (13)°. The ferrocene rings are almost eclipsed and parallel. The crystal structure features O—H...O and C—H...O hydrogen bonds and C—H...π contacts that stack the molecules along the c-axis direction. A Hirshfeld surface analysis reveals that H...H interactions (83.2%) dominate the surface contacts.

scholarly journals 6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (8) ◽  
pp. 1121-1125
Author(s):  
Lígia R. Gomes ◽  
John Nicolson Low ◽  
André Fonseca ◽  
Maria João Matos ◽  
Fernanda Borges
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Coumarin Derivative ◽  
Hirshfeld Surface ◽  
Supramolecular Structures ◽  
Hirshfeld Surface Analysis ◽  
Quinoline Ring ◽  
Π Interactions

The title coumarin derivative, C20H14N2O3, displays intramolecular N—H...O and weak C—H...O hydrogen bonds, which probably contribute to the approximate planarity of the molecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supramolecular structures feature C—H...O hydrogen bonds and π–π interactions, as confirmed by Hirshfeld surface analyses.

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 a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands

2021 ◽  
Vol 77 (4) ◽  
pp. 412-415
Author(s):  
Sevgi Kansiz ◽  
Adnan M. Qadir ◽  
Necmi Dege ◽  
Li Yongxin ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Basic Solution ◽  
Two Dimensional ◽  
Nitrobenzoic Acid ◽  
Intermolecular Contacts ◽  
Additional Stabilization

The reaction of copper(II) sulfatepentahydrate with 2-nitrobenzoic acid and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex bis(2-nitrobenzoato-κO)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitrobenzoate)2(tmeda)]. Each carboxylate group of the 2-nitrobenzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitrogen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C—H...O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C—H...O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π–π stacking interactions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions of the complex are O...H/H...O (44.9%), H...H (34%) and C...H (14.5%).

scholarly journals A cinnamaldehyde Schiff base ofS-(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study

2017 ◽  
Vol 73 (4) ◽  
pp. 543-549 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Mohamed I. M. Tahir ◽  
Thahira B. S. A. Ravoof ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Mirror Symmetry ◽  
Computational Study ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Atoms ◽  
Benzyl Substituent

The title dithiocarbazate ester (I), C18H18N2S2[systematic name: (E)-4-methylbenzyl 2-[(E)-3-phenylallylidene]hydrazinecarbodithioate, comprises an almost planar central CN2S2residue [r.m.s. deviation = 0.0131 Å]. The methylene(tolyl-4) group forms a dihedral angle of 72.25 (4)° with the best plane through the remaining non-hydrogen atoms [r.m.s. deviation = 0.0586 Å] so the molecule approximates mirror symmetry with the 4-tolyl group bisected by the plane. The configuration about both double bonds in the N—N=C—C=C chain isE; the chain has an alltransconformation. In the crystal, eight-membered centrosymmetric thioamide synthons, {...HNCS}2, are formedviaN—H...S(thione) hydrogen bonds. Connections between the dimersviaC—H...π interactions lead to a three-dimensional architecture. A Hirshfeld surface analysis shows that (I) possesses an interaction profile similar to that of a closely related analogue with anS-bound benzyl substituent, (II). Computational chemistry indicates the dimeric species of (II) connectedviaN—H...S hydrogen bonds is about 0.94 kcal mol−1more stable than that in (I).

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

2019 ◽  
Vol 75 (2) ◽  
pp. 237-241 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Gulnar T. Suleymanova ◽  
Khanim N. Bagirova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Ring Form ◽  
Compound C

In the title compound, C14H8Cl2FN3O2, the 4-fluorophenyl ring and the nitro-substituted benzene ring form a dihedral angle of 63.29 (8)°. In the crystal, molecules are linked by C—H...O hydrogen bonds into chains running parallel to the c axis. The crystal packing is further stabilized by C—Cl...π, C—F...π and N—O...π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...O/O...H (15.5%), H...H (15.3%), Cl...H/H...Cl (13.8%), C...H/H...C (9.5%) and F...H/H...F (8.2%) interactions.

scholarly journals Crystal structure and halogen–hydrogen bonding of a Delépine reaction intermediate

2021 ◽  
Vol 77 (1) ◽  
pp. 1-4
Author(s):  
David Z. T. Mulrooney ◽  
Helge Müller-Bunz ◽  
Tony D. Keene
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Space Group ◽  
Molecular Salt

The reaction of 1,5-dibromopentane with urotropine results in crystals of the title molecular salt, 5-bromourotropinium bromide [systematic name: 1-(5-bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane bromide], C11H22BrN4 +·Br− (1), crystallizing in space group P21/n. The packing in compound 1 is directed mainly by H...H van der Waals interactions and C—H...Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkylurotropinium halides shows that the interactions in 1 are consistent with those in other bromides and simple chloride and iodide species.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate

2021 ◽  
Vol 77 (6) ◽  
pp. 643-646
Author(s):  
Nadeem Abad ◽  
Lhoussaine El Ghayati ◽  
Camille Kalonji Mubengayi ◽  
El Mokhtar Essassi ◽  
Savaş Kaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Ethyl Acetate ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Π Stacking ◽  
Title Molecule

In the title molecule, C18H16N2O3, the dihydroquinoxaline moiety, with the exception of the N atom is essentially planar with the inner part of the methylpropanoate group (CH2—CH2—O) nearly perpendicular to it. In the crystal, inversion dimers formed by C—H...O hydrogen bonds are connected into oblique stacks by π-stacking and C—H...π(ring) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 867-871
Author(s):  
Ignacio Chi-Duran ◽  
Zouaoui Setifi ◽  
Fatima Setifi ◽  
Christian Jelsch ◽  
Bernd Morgenstern ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Racemic Mixture ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Two Dimensional

The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H...N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H...π(cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.

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