2,4-Dimethyl-1,3-thiazole-5-carboxylic acid: an X-ray structural study at 100 K and Hirshfeld surface analysis

2012 ◽  
Vol 68 (11) ◽  
pp. o452-o455
Author(s):  
Dipak K. Hazra ◽  
Monika Mukherjee ◽  
Madeleine Helliwell ◽  
Alok K. Mukherjee
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Supramolecular Framework ◽  
X Ray ◽  
Polymeric Chains

The crystal structure of the title thiazolecarboxylic acid derivative, C6H7NO2S, (I), has been determined from single-crystal X-ray analysis at 100 K. In the crystal packing, an interplay of O—H...N and C—H...O hydrogen bonds connects the molecules to formC(6)R22(8) polymeric chains, which are further linkedviaweak C—H...O hydrogen bonds into a two-dimensional supramolecular framework. The relative contributions of different interactions to the Hirshfeld surface in (I) and a few related thiazolecarboxylic acid derivatives indicate that the H...H, N...H and O...H contacts can account for about 50–70% of the total Hirshfeld surface area in this class of compound.

scholarly journals Spectral, Thermal, Crystal Structure, Hirshfeld Surface Analyses and Biological Activities of New Hydrazinium Dipicolinato Copper(II) Tetrahydrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Water Clusters ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
X Ray ◽  
Biological Studies ◽  
Calf Thymus ◽  
Hydrazinium Cation

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.

Preparation and Crystal Structure Er (III) Complex with 2-Formylbenzenesulfonic Sodium-3-Thiosemicarbazide

2011 ◽  
Vol 396-398 ◽  
pp. 993-996
Author(s):  
Xi Shi Tai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Layered Structure ◽  
Ir Spectrum ◽  
Two Dimensional ◽  
Single Crystal Diffraction ◽  
Element Analysis ◽  
X Ray ◽  
Complex Forms

A novel ligand containing sulfonic has been synthesized using 2-formylbenzenesulfonic sodium and 3-thiosemicarbazide as starting materials, and a Er (III) complex was synthesized. The ligand was characterized by element analysis and IR spectrum. The crystal structure of the Er (III) complex was determined by X-ray single crystal diffraction. The results showed that the compound was triclinic, with P-1, a = 1.0596(4) nm, b = 1.3700(5) nm, c = 1.8305(7) nm, V = 2.4726(16) nm3, Z=2, M r= 1244.42, De =1.671 g/cm3, T = 273(2) K, F (000) = 1270, R = 0.0517 and wR = 0.1124. The complex forms two-dimensional layered structure through hydrogen bonds and π-π stacking.

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 Redetermination of the solvent-free crystal structure of L-proline

2018 ◽  
Vol 74 (8) ◽  
pp. 1067-1070 ◽  
Author(s):  
Jonas J. Koenig ◽  
Jörg-M. Neudörfl ◽  
Anne Hansen ◽  
Martin Breugst
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Title Compound ◽  
Structural Information ◽  
Water Molecules ◽  
Two Dimensional ◽  
Zwitterionic Form ◽  
Dimensional Network

The title compound, (S)-pyrrolidine-2-carboxylic acid (C5H9NO2), commonly known as L-proline, crystallized without the inclusion of any solvent or water molecules through the slow diffusion of diethyl ether into a saturated solution of L-proline in ethanol. L-Proline crystallized in its zwitterionic form and the molecules are linked via N—H...O hydrogen bonds, resulting in a two-dimensional network. In comparison to the only other publication of a single-crystal structure of L-proline without inclusions [Kayushina & Vainshtein (1965). Kristallografiya, 10, 833–844], the R 1 value is significantly improved (0.039 versus 0.169) and thus, our data provides higher precision structural information.

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.

Synthesis and crystal structure of one new Pb(II) complex constructed by 1,10-phenanthroline and two carboxylate ligands

2021 ◽  
Vol 44 (1) ◽  
pp. 157-164
Author(s):  
Lu-Lin Zhang ◽  
Shi-Li Tang ◽  
De-Jun Li ◽  
Yuan-Zheng Cheng ◽  
Li-Ping Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Supramolecular Architecture ◽  
Two Dimensional ◽  
Carboxylate Ligands ◽  
Synthesis And Crystal Structure ◽  
Monomeric Species ◽  
X Ray ◽  
Ft Ir

Abstract The complex [Pb(phen)(4-NB)(CH3COO)] of lead(II) was prepared and characterized by means of elemental analysis, FT-IR, and single crystal X-ray analysis, where phen = 1,10-phenanthroline, 4-NB = 4-nitrobenzoate. The single crystal X-ray analysis indicates that the complex is a monomeric species, including two carboxylate ligands, and adopts a hemidirected structure. It is further extended by intermolecular C−H⋯O hydrogen bonds, π–π interactions and secondary Pb⋯O interactions to form two-dimensional supramolecular architecture.

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.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-2-(4-methylphenyl)diazen-1-yl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (7) ◽  
pp. 1122-1125
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Benzene Rings

In the tile compound, C17H17Cl2N3, the dihedral angle between the benzene rings is 62.73 (9)°. In the crystal, there are no classical hydrogen bonds. Molecules are linked by a pair of C—Cl...π interactions, forming an inversion dimer. A short intermolecular HL...HL contact [Cl...Cl = 3.2555 (9) Å] links the dimers, forming a ribbon along the c-axis direction. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H...H (45.4%), Cl...H/H...Cl (21.0%) and C...H/H...C (19.0%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-(4-chlorophenyl)diazenyl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (7) ◽  
pp. 1033-1037
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Sevinc H. Mukhtarova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Similar Shape ◽  
Compound C

The title compound, C16H14Cl3N3, comprises three molecules of similar shape in the asymmetric unit. The crystal cohesion is ensured by intermolecular C—H...N and C—H...Cl hydrogen bonds in addition to C—Cl...π interactions. Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that Cl...H/H...Cl (33.6%), H...H (27.9%) and C...H/H...C (17.6%) are the most important contributors towards the crystal packing.

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