scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-4-amino-N′-[1-(4-methylphenyl)ethylidene]benzohydrazide

2017 ◽  
Vol 73 (7) ◽  
pp. 1029-1032 ◽  
Author(s):  
Palaniyappan Sivajeyanthi ◽  
Muthaiah Jeevaraj ◽  
Bellarmin Edison ◽  
Kasthuri Balasubramani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Double Bond ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Bonding Interactions ◽  
High Propensity ◽  
Benzene Rings

The structure of the title Schiff base, C16H17N3O, displays atransconfiguration with respect to the C=N double bond, with a dihedral angle of 14.98 (9)° between the benzene rings. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen-bonding interactions, giving sheets extending across the (001) plane. Hirshfeld surface analysis gave fingerprint plots showing enrichment ratios for H...H, O...H, N...H and C...H contacts compared to C...C, N...N and C...N contacts, indicating a high propensity for H...H interactions to form in the crystal.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate

2019 ◽  
Vol 75 (11) ◽  
pp. 1590-1594
Author(s):  
Linh Duong Khanh ◽  
My Hanh Trinh Thi ◽  
Thuy Quynh Bui Thi ◽  
Trung Vu Quoc ◽  
Vuong Nguyen Thien ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Disubstituted Benzene ◽  
Benzene Rings ◽  
Pyrazoline Ring ◽  
Phenyl Rings ◽  
Pyrazoline Derivative

In the title pyrazoline derivative, C16H16N2O3·H2O, the pyrazoline ring has an envelope conformation with the substituted sp 2 C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the trisubstituted and disubstituted benzene rings, respectively. In the crystal structure, the molecules are connected into chains running in the b-axis direction by O—H...N hydrogen bonding. Parallel chains interact through N—H...O hydrogen bonds and π–π stacking of the trisubstituted phenyl rings. The major contribution to the surface contacts are H...H contacts (44.3%) as concluded from a Hirshfeld surface analysis.

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.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl (E)-4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate

2018 ◽  
Vol 74 (8) ◽  
pp. 1079-1082
Author(s):  
Antony Samy Victoria ◽  
Palaniyappan Sivajeyanthi ◽  
Natarajan Elangovan ◽  
Kasthuri Balasubramani ◽  
Thathan Kolochi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
High Propensity ◽  
Benzene Rings ◽  
Schiff Base Compound ◽  
Ring Motif ◽  
Base Compound

The title Schiff base compound, C17H16N2O6, has an E configuration with respect to the C=N bond, with a dihedral angle between the two benzene rings of 31.90 (12)°. There is an intramolecular O—H...Onitro hydrogen bond present forming an S(6) ring motif. In the crystal, molecules are linked by pairs of O—H...O hydrogen bonds, forming inversion dimers enclosing an R 2 2(4) ring motif. The dimers are linked about an inversion centre by pairs of C—H...O hydrogen bonds, which enclose R 2 2(22) loops, forming chains propagating along the [10\overline{3}] direction. Hirshfeld surface analysis and fingerprint plots show enrichment ratios for the H...H, O...H and C...H contacts, indicating a high propensity of such interactions in the crystal. Both the nitro group and the CH3–CH2–O– group are positionally disordered.

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%).

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