scholarly journals N′-[(1E)-(5-Nitrofuran-2-yl)methylidene]thiophene-2-carbohydrazide: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (7) ◽  
pp. 1025-1031 ◽  
Author(s):  
Laura N. F. Cardoso ◽  
Thais C. M. Nogueira ◽  
James L. Wardell ◽  
Solange M. S. V. Wardell ◽  
Marcus V. N. de Souza ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Screw Axis ◽  
Weak Intermolecular Interactions ◽  
Centroid Distance ◽  
Imine Bond ◽  
Supramolecular Chains

In the title carbohydrazide, C10H7N3O4S, the dihedral angle between the terminal five-membered rings is 27.4 (2)°, with these lying to the same side of the plane through the central CN2C(=O) atoms (r.m.s. deviation = 0.0403 Å), leading to a curved molecule. The conformation about the C=N imine bond [1.281 (5) Å] isE, and the carbonyl O and amide H atoms areanti. In the crystal, N—H...O hydrogen bonds lead to supramolecular chains, generated by a 41screw-axis along thecdirection. A three-dimensional architecture is consolidated by thienyl-C—H...O(nitro) and furanyl-C—H...O(nitro) interactions, as well as π–π interactions between the thienyl and furanyl rings [inter-centroid distance = 3.515 (2) Å]. These, and other, weak intermolecular interactions,e.g. nitro-N—O...π(thienyl), have been investigated by Hirshfeld surface analysis, which confirms the dominance of the conventional N—H...O hydrogen bonding to the overall molecular packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-oxo-13-epi-manoyl oxide isolated from Sideritis perfoliata

2018 ◽  
Vol 74 (5) ◽  
pp. 713-717
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Huseyin Aksit ◽  
Ibrahim Demirtas ◽  
Ramazan Erenler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
The Other ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Screw Axis ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C20H32O2 (systematic name: 3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-9H-benzo[f]chromen-9-one), was isolated from Sideritis perfoliata. In the crystal, molecules pack in helical supramolecular chains along the 21 screw axis running parallel to the a axis, bound by C—H...O hydrogen bonds. These chains are efficiently interlocked in the other two unit-cell directions via van der Waals interactions. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 86.0% of the surface.

scholarly journals Bis{4-methylbenzyl 2-[4-(propan-2-yl)benzylidene]hydrazinecarbodithioato-κ2N2,S}nickel(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (3) ◽  
pp. 397-402 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Thahira B. S. A. Ravoof ◽  
Mohamed I. M. Tahir ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Planar Geometry ◽  
Π Interactions ◽  
Centroid Distance ◽  
Square Planar

The complete molecule of the title hydrazine carbodithioate complex, [Ni(C19H21N2S2)2], is generated by the application of a centre of inversion. The NiIIatom isN,S-chelated by two hydrazinecarbodithioate ligands, which provide atrans-N2S2donor set that defines a distorted square-planar geometry. The conformation of the five-membered chelate ring is an envelope with the NiIIatom being the flap atom. In the crystal,p-tolyl-C—H...π(benzene-iPr),iPr-C—H...π(p-tolyl) and π–π interactions [betweenp-tolyl rings with inter-centroid distance = 3.8051 (12) Å] help to consolidate the three-dimensional architecture. The analysis of the Hirshfeld surface confirms the importance of H-atom contacts in establishing the packing.

scholarly journals Zwitterionic 1-{(1E)-[(4-hydroxyphenyl)iminio]methyl}naphthalen-2-olate: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (11) ◽  
pp. 1674-1678
Author(s):  
Bhai R. Devika ◽  
C. R. Girija ◽  
Suresh Shalini ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Torsion Angle ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Specific Interactions ◽  
Centroid Distance ◽  
Supramolecular Chains

The title zwitterion, C17H13NO2(systematic name: 1-{(1E)-[(4-hydroxyphenyl)iminiumyl]methyl}naphthalen-2-olate), features an intramolecular charge-assisted N+—H...O−hydrogen bond. A twist in the molecule is evident around the N—C(hydroxybenzene) bond [C—N—C—C torsion angle = 39.42 (8)°] and is reflected in the dihedral angle of 39.42 (8)° formed between the aromatic regions of the molecule. In the crystal, zigzag supramolecular chains along theaaxis are formed by charge-assisted hydroxy-O—H...O(phenoxide) hydrogen bonding. These are connected into a layer in theabplane by charge-assisted hydroxybenzene-C—H...O(phenoxide) interactions and π–π contacts [inter-centroid distance between naphthyl-C6rings = 3.4905 (12) Å]. Layers stack along thecaxis with no specific interactions between them. The Hirshfeld surface analysis points to the significance C...H contacts between layers.

scholarly journals Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (10) ◽  
pp. 1458-1464 ◽  
Author(s):  
Grant A. Broker ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Double Chain ◽  
Apical Position ◽  
Centroid Distance

In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnIIatom exists within a NS4donor set defined by two chelating dithiocarbamate ligands and a pyridyl-Natom derived from a terminally bound 4-pyridinealdazine ligand. The distorted coordination geometry tends towards square-pyramidal with the pyridyl-N atom occupying the apical position. In the crystal, hydroxyl-O—H...O(hydroxyl) and hydroxyl-O—H...N(pyridyl) hydrogen-bonding give rise to a supramolecular double-chain along [1-10]; methyl-C—H...π(chelate ring) interactions help to consolidate the chain. The chains are connected into a three-dimensional architectureviapyridyl-C—H...O(hydroxyl) interactions. In addition to the contacts mentioned above, the Hirshfeld surface analysis points to the significance of relatively weak π–π interactions between pyridyl rings [inter-centroid distance = 3.901 (3) Å].

scholarly journals An Unexpected Trinuclear Cobalt(II) Complex Based on a Half-Salamo-Like Ligand: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Antimicrobial and Fluorescent Properties

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 408 ◽  
Author(s):  
Ruo-Yan Li ◽  
Xiao-Xin An ◽  
Juan-Li Wu ◽  
You-Peng Zhang ◽  
Wen-Kui Dong
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Antimicrobial Activities ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Fluorescent Properties ◽  
X Ray ◽  
X Ray Crystallography ◽  
Elemental Analyses

An unexpected trinuclear Co(II) complex, [Co3(L2)2(μ-OAc)2(CH3OH)2]·2CH3OH (H2L2 = 4,4′-dibromo-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol) constructed from a half-Salamo-based ligand (HL1 = 2-[O-(1-ethyloxyamide)]oxime-4-bromophenol) and Co(OAc)2·4H2O, has been synthesized and characterized by elemental analyses, infrared spectra (IR), UV-Vis spectra, X-ray crystallography and Hirshfeld surface analysis. The Co(II) complex contains three Co(II) atoms, two completely deprotonated (L2)2− units, two bridged acetate molecules, two coordinated methanol molecules and two crystalline methanol molecules, and finally, a three-dimensional supramolecular structure with infinite extension was formed. Interestingly, during the formation of the Co(II) complex, the ligand changed from half-Salamo-like to a symmetrical single Salamo-like ligand due to the bonding interactions of the molecules. In addition, the antimicrobial activities of HL1 and its Co(II) complex were also investigated.

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).

Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis

2015 ◽  
Vol 71 (4) ◽  
pp. 427-436 ◽  
Author(s):  
Amani Direm ◽  
Angela Altomare ◽  
Anna Moliterni ◽  
Nourredine Benali-Cherif
Keyword(s):  
Crystal Structure ◽  
Proton Transfer ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
Hydrogen Bonding Interactions ◽  
Proton Transfer Compounds ◽  
Close Contacts

Three new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate (1), (C8H10NO2+·ClO4−), 4-(ammoniomethyl)carboxybenzene nitrate (2), (C8H10NO2+·NO3−), and 4-(ammoniomethyl)carboxybenzene perchlorate (3), (C8H10NO2+·ClO4−)], have been synthesized, their IR modes of vibrations have been assigned and their crystal structures studied by means of single-crystal X-ray diffraction. Their asymmetric units consist of one cation and one anion for both compounds (1) and (2). However, the crystal structure of compound (3) is based on a pair of cations and a pair of anions in its asymmetric unit. The three-dimensional Hirshfeld surface analysis and the two-dimensional fingerprint maps revealed that the three structures are dominated by H...O/O...H and H...H contacts. The strongest hydrogen-bonding interactions are associated with O—H...O and N—H...O constituting the highest fraction of approximately 50%, followed by those of the H...H type contributing 20%. Other close contacts are also present, including weak C...H/H...C contacts (with about 10%).

scholarly journals Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione

2020 ◽  
Vol 76 (4) ◽  
pp. 576-580
Author(s):  
Sofia Zazouli ◽  
Mohammed Chigr ◽  
Ahmed Jouaiti ◽  
Nathalie Kyritsakas ◽  
El Mostafa Ketatni
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Supramolecular Network ◽  
Compound C ◽  
The Mean

The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthraquinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the molecules are linked by C—H...O hydrogen bonds, forming sheets lying parallel to the ab plane. The sheets are connected through π–π and C=O...π interactions to generate a three-dimensional supramolecular network. Hirshfeld surface analysis was used to investigate intermolecular interactions in the solid-state: the most important contributions are from H...H (43.0%), H...O/O...H (27%), H...C/C...H (13.8%) and C...C (12.4%) contacts.

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 4-{[(anthracen-9-yl)methyl]amino}benzoic acid dimethylformamide monosolvate

2020 ◽  
Vol 76 (5) ◽  
pp. 728-731
Author(s):  
Adeeba Ahmed ◽  
Aiman Ahmad ◽  
Musheer Ahmad ◽  
Valentina A. Kalibabchuk
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Supramolecular Network ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
The Mean ◽  
Dimethylformamide Solution

The title compound, C22H17NO2·C3H7NO, was synthesized by condensation of an aromatic aldehyde with a secondary amine and subsequent reduction. It was crystallized from a dimethylformamide solution as a monosolvate, C22H17NO2·C3H7NO. The aromatic molecule is non-planar with a dihedral angle between the mean planes of the aniline moiety and the methyl anthracene moiety of 81.36 (8)°. The torsion angle of the Caryl—CH2—NH—Caryl backbone is 175.9 (2)°. The crystal structure exhibits a three-dimensional supramolecular network, resulting from hydrogen-bonding interactions between the carboxylic OH group and the solvent O atom as well as between the amine functionality and the O atom of the carboxylic group and additional C—H...π interactions. Hirshfeld surface analysis was performed to quantify the intermolecular interactions.

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