scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl 2-chlorobenzoate

2019 ◽  
Vol 75 (11) ◽  
pp. 1792-1796
Author(s):  
S. N. Sheshadri ◽  
C. S. Chidan Kumar ◽  
S. Naveen ◽  
M. K. Veeraiah ◽  
Kakarla Raghava Reddy ◽  
...  
Keyword(s):  
Supramolecular Structure ◽  
Three Dimensional ◽  
Shape Index ◽  
Hirshfeld Surface ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Surface Patches ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Two Sides

The title compound, C15H10ClNO5, is relatively planar with the two aromatic rings being inclined to each other by 3.56 (11)°. The central —C(=O)—C–O—C(=O)— bridge is slightly twisted, with a C—C—O—C torsion angle of 164.95 (16)°. In the crystal, molecules are linked by C—H...O and C—H...Cl hydrogen bonds, forming layers parallel to the (101) plane. The layers are linked by a further C—H...O hydrogen bond, forming a three-dimensional supramolecular structure. There are a number of offset π–π interactions present between the layers [intercentroid distances vary from 3.8264 (15) to 3.9775 (14) Å]. Hirshfeld surface analyses, the d norm surfaces, electrostatic potential and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The shape-index surface shows that two sides of the molecule are involved in the same contacts with neighbouring molecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate

2019 ◽  
Vol 75 (11) ◽  
pp. 1719-1723 ◽  
Author(s):  
S. N. Sheshadri ◽  
C. S. Chidan Kumar ◽  
S. Naveen ◽  
M. K. Veeraiah ◽  
Kakarla Raghava Reddy ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Flat Surface ◽  
Shape Index ◽  
Hirshfeld Surface ◽  
Aromatic Rings ◽  
Surface Patches ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Two Sides ◽  
Ring Motif

The title compound, C15H11NO5, is relatively planar, with the planes of the two aromatic rings being inclined to each other by 3.09 (5)°. In the crystal, molecules are linked by a pair of C—H...O hydrogen bonds, forming inversion dimers, which enclose an R 2 2(16) ring motif. The dimers are linked by a further pair of C—H...O hydrogen-bonds forming ribbons enclosing R 4 4(26) ring motifs. The ribbons are linked by offset π–π interactions [centroid–centroid distances = 3.6754 (6)–3.7519 (6) Å] to form layers parallel to the ac plane. Through Hirshfeld surface analyses, the d norm surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The shape-index surface shows that two sides of the molecule are involved with the same contacts in neighbouring molecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

scholarly journals 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis

2017 ◽  
Vol 73 (11) ◽  
pp. 1716-1720 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Sofia Dallasta Pedroso ◽  
Lucas Sousa Madureira ◽  
Márcio Weber Paixão ◽  
Akbar Ali ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Aromatic Rings ◽  
Compound C ◽  
Centroid Distance ◽  
Hirshfeld Analysis ◽  
Intermolecular Contacts

The molecule in the title compound, C15H12N4O2, has a twistedL-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C—C—N—O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methylene-C—H...O(nitro), methylene-C—H...π(phenyl), phenyl-C—H...π(triazolyl) and nitro-O...π(nitrobenzene) interactions, along with weak π(triazolyl)–π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified intermolecular contacts has been verified by an analysis of the calculated Hirshfeld surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one

2018 ◽  
Vol 74 (8) ◽  
pp. 1134-1137 ◽  
Author(s):  
T. N. Sanjeeva Murthy ◽  
S. Naveen ◽  
C. S. Chidan Kumar ◽  
M. K. Veeraiah ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Flat Surface ◽  
Thiophene Ring ◽  
Shape Index ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Thiophene Derivative ◽  
Aromatic Rings ◽  
Surface Patches ◽  
Two Sides

In the title chalcone–thiophene derivative, C13H6Cl3FOS, the aromatic rings are inclined to one another by 12.9 (2)°, and the thiophene ring is affected by π-conjugation. In the crystal, molecules are linked by C—H...F hydrogen bonds, forming an R 2 2(8) ring motif. A Hirshfeld surface analysis was conducted to verify the contribution of the different intermolecular interactions. The shape-index surface clearly shows that the two sides of the molecules are involved in the same contacts with neighbouring molecules and the curvedness plots show flat surface patches characteristic of planar stacking.

scholarly journals Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde

2020 ◽  
Vol 76 (2) ◽  
pp. 239-244 ◽  
Author(s):  
Vitomir Vusak ◽  
Darko Vusak ◽  
Kresimir Molcanov ◽  
Mestrovic Ernest
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Atoms ◽  
Scanning Calorimetry ◽  
Bond Forming ◽  
Compound C

The title compound, C8H7NO5, is planar with an r.m.s. deviation for all non-hydrogen atoms of 0.018 Å. An intramolecular O—H...O hydrogen bond involving the adjacent hydroxy and nitro groups forms an S(6) ring motif. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C—H...O hydrogen bonds, forming layers parallel to the bc plane. The layers are linked by a further C—H...O hydrogen bond, forming slabs, which are linked by C=O...π interactions, forming a three-dimensional supramolecular structure. Hirshfeld surface analysis was used to investigate intermolecular interactions in the solid state. The molecule was also characterized spectroscopically and its thermal stability investigated by differential scanning calorimetry and by thermogravimetric analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-2-amino-4-(2,6-dichlorophenyl)-5-(1-hydroxyethylidene)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Farid N. Naghiyev ◽  
Anastasiya V. Pavlova ◽  
Victor N. Khrustalev ◽  
Mehmet Akkurt ◽  
Ali N. Khalilov ◽  
...  
Keyword(s):  
Pyridine Ring ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Bond Forming ◽  
Compound C ◽  
Dimensional Network

The molecular conformation of the title compound, C20H15Cl2N3O2, is stabilized by an intramolecular O—H...O hydrogen bond, forming an S(6) ring motif. The central pyridine ring is almost planar [maximum deviation = 0.074 (3) Å]. It subtends dihedral angles of 86.10 (15) and 87.17 (14)°, respectively, with the phenyl and dichlorophenyl rings, which are at an angle of 21.28 (15)° to each other. The =C(—OH)CH3 group is coplanar. In the crystal, molecules are linked by intermolecular N—H...N and C—H...N hydrogen bonds, and N—H...π and C—H...π interactions, forming a three-dimensional network. The most important contributions to the crystal packing are from H...H (33.1%), C...H/H...C (22.5%), Cl...H/H...Cl (14.1%), O...H/H...O (11.9%) and N...H/H...N (9.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2Z)-N,N-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide

2021 ◽  
Vol 77 (8) ◽  
pp. 829-833
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Aytan A. Niyazova ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H12F5N3O, the dihedral angle between the aromatic rings is 31.84 (8)°. In the crystal, the molecules are linked into dimers possessing crystallographic twofold symmetry by pairwise N—H...O hydrogen bonds and weak C—H...O hydrogen bonds and aromatic π–π stacking interactions link the dimers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from F...H/H...F (41.1%), H...H (21.8%), C...H/H...C (9.7%) C...C (7.1%) and O...H/H...O (7.1%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.

scholarly journals Crystal structure and Hirshfeld surface analysis of 6,6′-((1E,1′E)-{[1,4-phenylenebis(methylene)]bis(azanylylidene)}bis(methaneylylidene))bis(2-methoxyphenol)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Sevgi Kansiz ◽  
Semanur Yesilbag ◽  
Necmi Dege ◽  
Eiad Saif ◽  
Erbil Agar
Keyword(s):  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Monoclinic Space Group ◽  
Bond Forming ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Schiff Base Compound ◽  
O 18 ◽  
Base Compound

The Schiff base compound, C24H24N2O4, was synthesized by the interaction of 2-hydroxy-3-methoxy benzaldehyde and 1,4-benzene dimethanamine in ethanol, and crystallizes in the monoclinic space group P21/n with Z′ = 0.5. The molecule is not planar, the 1,4-diethylbenzene and the phenol rings are twisted with respect to each other, making a dihedral angle of 74.27 (5)°. The molecular structure is stabilized by an O—H...N hydrogen bond, forming an S(6) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, resulting in the formation of sheets parallel to the bc plane. A Hirshfeld surface analysis was undertaken to investigate the various intermolecular contacts controlling the supramolecular topology, suggesting the H...O (18%) contacts to be the most significant interactions, whereas the H...H (50.5%) and C...H (24.3%) interactions are less significant.

scholarly journals Crystal structures and Hirshfeld surface analyses of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(pyridin-2-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(pyrazin-2-yl)acetamide

2018 ◽  
Vol 74 (5) ◽  
pp. 718-723
Author(s):  
Manisha Choudhury ◽  
Vijayan Viswanathan ◽  
Ajay Kumar Timiri ◽  
Barij Nayan Sinha ◽  
Venkatesan Jayaprakash ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Supramolecular Structure ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Bond Forming ◽  
Ring Motif

In the title compounds, C11H12N6OS (I) and C10H11N7OS (II), the diaminopyrimidine ring makes dihedral angles of 71.10 (9)° with the pyridine ring in (I) and 62.93 (15)° with the pyrazine ring in (II). The ethanamine group, –CH2–C(=O)–NH– lies in the plane of the pyridine and pyrazine rings in compounds (I) and (II), respectively. In both compounds, there is an intramolecular N—H...N hydrogen bond forming anS(7) ring motif and a short C—H...O interaction forming anS(6) loop. In the crystals of both compounds, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers withR22(8) ring motifs. In (I), the dimers are linked by N—H...O and N—H...N hydrogen bonds, forming layers parallel to (1\overline{1}\overline{1}). The layers are linked by offset π–π interactions [intercentroid distance = 3.777 (1) Å], forming a three-dimensional supramolecular structure. In (II), the dimers are linked by N—H...O, N—H...N and C—H...O hydrogen bonds, also forming a three-dimensional supramolecular structure.

scholarly journals Benzyl 3-(3,4,5-trimethoxybenzylidene)dithiocarbazate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
M. A. A. A. A. Islam ◽  
M. C. Sheikh ◽  
A. A. Mahmud ◽  
R. Miyatake ◽  
E. Zangrando
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Aromatic Rings ◽  
Π Interactions ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

The title compound, C18H20N2O3S2, a dithiocarbazate derivative, adopts anEconformation about the C=N bond. The trimethoxyphenyl group and the dithiocarbazate fragment lie almost in the same plane, with the mean plane of the dithiocarbazate unit being inclined to the trimethoxyphenyl ring by 13.34 (6)°. The aromatic rings are inclined to one another by 75.30 (9)°. In the crystal, molecules are linkedviapairs of N—H...S hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linkedviaC—H...O hydrogen bonds, forming undulating sheets lying parallel to (103) which are linkedviaC—H...π interactions, forming a three-dimensional supramolecular structure.

scholarly journals (E)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (8) ◽  
pp. 1197-1201
Author(s):  
Mónica Soto-Monsalve ◽  
Elkin L. Romero ◽  
Fabio Zuluaga ◽  
Manuel N. Chaur ◽  
Richard F. D'Vries
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Compound C ◽  
Planar Conformation ◽  
Dimensional Network

In the title compound, C18H20N2O7, the dihedral angle between the aromatic rings is 7.28 (7)° and the almost planar conformation of the molecule is supported by an intramolecular O—H...O hydrogen bond, which closes an S(6) ring. In the crystal, weak C—H...O hydrogen bonds and aromatic π–π stacking link the molecules into a three-dimensional network. A Hirshfeld surface analysis showed that the major contribution to the intermolecular interactions are van der Waals interactions (H...H contacts), accounting for 48.4% of the surface.

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