scholarly journals Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate

2020 ◽  
Vol 76 (4) ◽  
pp. 473-476
Author(s):  
Kenika Khotchasanthong ◽  
Siripak Jittirattanakun ◽  
Kittipong Chainok
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Supramolecular Network ◽  
Middle Point ◽  
Compound C ◽  
Axis Passing

In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H2bmtz and one water molecule, the whole H2bmtz molecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-dihydro-1,2,4,5-tetrazine moiety. In the crystal, N—H...O, N—H...N, O—H...O hydrogen bonds and aromatic π–π stacking interactions link the components into a three-dimensional supramolecular network. Hirshfeld surface analysis was used to further investigate the intermolecular interactions in the crystal structure.

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 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.

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 aquabis(nicotinamide-κN)bis(4-sulfamoylbenzoato-κO1)copper(II)

2018 ◽  
Vol 74 (1) ◽  
pp. 45-50 ◽  
Author(s):  
Tuncer Hökelek ◽  
Vijdan Yavuz ◽  
Hakan Dal ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axial Position ◽  
Square Planar ◽  
Coordinated Water

In the crystal of the title complex, [Cu(C7H6NO4S)2(C6H6N2O)2(H2O)], the CuIIcation and the O atom of the coordinated water molecule reside on a twofold rotation axis. The CuIIion is coordinated by two carboxylate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) molecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the molecules are linkedviaO—H...O and N—H...O hydrogen bonds withR22(8) andR22(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...O/O...H (42.2%), H...H (25.7%) and H...C/C...H (20.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-ethoxynaphthalen-1-yl)methylidene]-5,6,7,8-tetrahydronaphthalen-1-amine

2018 ◽  
Vol 74 (10) ◽  
pp. 1513-1516 ◽  
Author(s):  
Sevgi Kansiz ◽  
Mustafa Macit ◽  
Necmi Dege ◽  
Galyna G. Tsapyuk
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Schiff Base Compound ◽  
Base Compound

In the title Schiff base compound, C23H23NO, the two ring systems are twisted by 51.40 (11)° relative to each other. In the crystal, the molecules are connected by weak C—H...π interactions, generating a three-dimensional supramolecular structure. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (67.2%), C...H/H...C (26.7%) and C...C (2.5%) interactions.

scholarly journals Hirshfeld surface analysis and crystal structure of 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazocine

2018 ◽  
Vol 74 (9) ◽  
pp. 1211-1214 ◽  
Author(s):  
Mustafa Kemal Gumus ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Valentina A. Kalibabchuk
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Supramolecular Network ◽  
Compound C ◽  
Benzene Rings

The title compound, C19H18N4O2, crystallizes with two independent molecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63 (13) and 87.37 (12)° in one molecule, and by 4.46 (13) and 86.15 (11)° in the other. In the crystal, classical N—H...N hydrogen bonds, weak C—H...O hydrogen bonds and weak C—H...π interactions link the molecules into a three-dimensional supramolecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (51.4%), H...C/C...H (26.7%), H...O/O...H (8.9%) and H...N/N...H (8%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-aminopyridinium thiocyanate–4-aminopyridine (1/1)

2020 ◽  
Vol 76 (9) ◽  
pp. 1535-1538
Author(s):  
M. Renugadevi ◽  
A. Sinthiya ◽  
Kumaradhas Poomani ◽  
Suganya Suresh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C

In the crystals of the title compound, C5H7N2 +·CNS−·C5H6N2, the components are linked by three N—H...N and two N—H...S hydrogen bonds, resulting in two interpenetrating three-dimensional networks. Hirshfeld surface analysis shows that the most important contributions to the crystal packing are from H...H (36.6%), C...H/H...C (20.4%), S...H/H...S (19.7%) and N...H/H...N (13.4%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-κN 1)bis(2,4,6-trimethylbenzoato-κ2 O,O′)cadmium(II)

2018 ◽  
Vol 74 (2) ◽  
pp. 246-251 ◽  
Author(s):  
Tuncer Hökelek ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Coordinated Water

The asymmetric unit of the title complex, [Cd(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex molecule, with the CdII cation and the coordinated water O atom residing on a twofold rotation axis. The CdII cation is coordinated in a bidentate manner to the carboxylate O atoms of the two symmetry-related 2,4,6-trimethylbenzoate (TMB) anions and to the water O atom at distances of 2.297 (2), 2.527 (2) and 2.306 (3) Å to form a distorted pentagonal arrangement, while the distorted pentagonal–bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.371 (3) Å in the axial positions. In the crystal, molecules are linked via intermolecular N—H...O, O—H...O and C—H...O hydrogen bonds with R 2 2(12), R 3 3(8), R 3 3(14), R 3 3(16), R 3 3(20), R 3 3(22), R 4 4(22), R 5 5(16), R 6 6(16) and R 6 6(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are H...H (56.9%), H...C/C...H (21.3%) and H...O/O...H (19.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

2020 ◽  
Vol 76 (4) ◽  
pp. 572-575
Author(s):  
Sevgi Kansiz ◽  
Md. Serajul Haque Faizi ◽  
Tansu Merve Aydin ◽  
Necmi Dege ◽  
Hasan Icbudak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Anions And Cations

The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S−, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N—H...O, N—H...N, O—H...O and C—H...O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O...H/H...O (43.1%) and H...H (24.2%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide

2019 ◽  
Vol 75 (6) ◽  
pp. 717-720
Author(s):  
Angel D. Herrera-España ◽  
Jesús Aguilera-González ◽  
Gonzalo J. Mena-Rejón ◽  
Simón Hernández-Ortega ◽  
David Cáceres-Castillo
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C11H9IN2OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ...A...B...A...B... chains along the [001] and [010] directions through moderate N—H...O hydrogen bonds and C—H...π interactions, respectively. The overall three-dimensional network is formed by I...I and I...S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...C/C...H (26.2%), H...H (20.9%), H...I/I...H (19.4%) and H...O/O...H (6.8%) interactions.

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