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 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 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-cyanophenylboronic acid

2018 ◽  
Vol 74 (4) ◽  
pp. 441-444 ◽  
Author(s):  
A. Jaquelin Cárdenas-Valenzuela ◽  
Gerardo González-García ◽  
Ramón Zárraga- Nuñez ◽  
Herbert Höpfl ◽  
José J. Campos-Gaxiola ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction. Offset π–π and B...π stacking interactions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals interactions constitute a further major contribution to the intermolecular interactions, with H...H contacts accounting for 25.8% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-{[(4-iodophenyl)imino]methyl}-4-nitrophenol

2020 ◽  
Vol 76 (7) ◽  
pp. 1146-1149
Author(s):  
Md. Serajul Haque Faizi ◽  
Tenzile Alagöz ◽  
Ruby Ahmed ◽  
Emine Berrin Cinar ◽  
Erbil Agar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Condensation Reaction ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Orthorhombic Space Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Packing Arrangement ◽  
Phenol Ring

The title compound, C13H9IN2O3, was synthesized by a condensation reaction between 2-hydroxy-5-nitrobenzaldehyde and 4-iodoaniline, and crystallizes in the orthorhombic space group Pna21. The 4-iodobenzene ring is inclined to the phenol ring by a dihedral angle of 39.1 (2)°. The configuration about the C=N double bond is E. The crystal structure features C—H...O hydrogen-bonding interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are O...H/H...O (26.9%) and H...H (22.0%) interactions.

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 (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 Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclopropyl-N-(2-hydroxyethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

2021 ◽  
Vol 77 (10) ◽  
pp. 1043-1047
Author(s):  
Nazariy T. Pokhodylo ◽  
Yurii Slyvka ◽  
Volodymyr Pavlyuk
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Activity Screening ◽  
The Mean

The title compound, C15H18N4O2, was obtained via a two-step synthesis (Dimroth reaction and amidation) for anticancer activity screening and was selected from a 1H-1,2,3-triazole-4-carboxamide library. The cyclopropyl ring is oriented almost perpendicular to the benzene ring [dihedral angle = 87.9 (1)°], while the dihedral angle between the mean plane of the cyclopropyl ring and that of the triazole ring is 55.6 (1)°. In the crystal, the molecules are linked by O—H...O and C—H...N interactions into infinite ribbons propagating in the [001] direction, which are interconnected by weak C—H...O interactions into layers. The intermolecular interactions were characterized via Hirshfeld surface analysis, which indicated that the largest fingerprint contact percentages are H...H (55.5%), N...H/H...N (15.4%), C...H/H...C (13.2%) and O...H/H...O (12.9%).

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 and of 2-ammoniumylmethyl-1H-benzimidazol-3-ium chloride monohydrate

2018 ◽  
Vol 74 (10) ◽  
pp. 1517-1520 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
S. Zeki Yildiz ◽  
Galyna G. Tsapyuk
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Chloride Monohydrate

The asymmetric unit of the title compound, C8H11N3 2+·2Cl−·H2O, contains three organic cations, six chloride anions and three water molecules of crystallization, which are connected by extensive hydrogen-bonding interactions into a three-dimensional supramolecular architecture. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (37.4%), Cl...H/H...Cl (35.5%), C...H/H...C (9.5%) and C...C (6.9%) interactions.

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