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 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.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-2,4-di-tert-butyl-6-[(3-chloro-4-methylphenylimino)methyl]phenol

2018 ◽  
Vol 74 (12) ◽  
pp. 1887-1890 ◽  
Author(s):  
Sevgi Kansiz ◽  
Mustafa Macit ◽  
Necmi Dege ◽  
Vadim A. Pavlenko
Keyword(s):  
Surface Analysis ◽  
Mirror Symmetry ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Mirror Plane ◽  
Compound C ◽  
Schiff Base Compound ◽  
Base Compound

The title Schiff base compound, C22H28ClNO, shows mirror symmetry with all its non-H atoms, except thetert-butyl groups, located on the mirror plane. There is an intramolecular O—H...N hydrogen bond present forming anS(6) ring motif. In the crystal, the molecules are connected by C—H...π interactions, generating a three-dimensional supramolecular structure. Hirshfeld surface analysis and two dimensional fingerprint plots were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (68.9%) and C...H/H...C (11.7%) interactions.

scholarly journals Whole-molecule disorder of the Schiff base compound 4-chloro-N-(4-nitrobenzylidene)aniline: crystal structure and Hirshfeld surface analysis

2020 ◽  
Vol 76 (3) ◽  
pp. 417-422
Author(s):  
Sundararaman Leela ◽  
Ashokkumar Subashini ◽  
Philip Reji ◽  
Kandasami Ramamurthi ◽  
Helen Stoeckli-Evans
Keyword(s):  
Schiff Base ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Minor Component ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Schiff Base Compound ◽  
Whole Molecule Disorder ◽  
Base Compound

In the crystal of the title Schiff base compound, C13H9ClN2O2, [CNBA; systematic name: (E)-N-(4-chlorophenyl)-1-(4-nitrophenyl)methanimine], the CNBA molecule shows whole-molecule disorder (occupancy ratio 0.65:0.35), with the disorder components related by a twofold rotation about the shorter axis of the molecule. The aromatic rings are inclined to each other by 39.3 (5)° in the major component and by 35.7 (9)° in the minor component. In the crystal, C—H...O hydrogen bonds predominate in linking the major components, while weak C—H...Cl interactions predominate in linking the minor components. The result is the formation of corrugated layers lying parallel to the ac plane. The crystal packing was analysed using Hirshfeld surface analysis and compared with related structures.

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 Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyanophenoxy)isophthalate

2020 ◽  
Vol 76 (6) ◽  
pp. 905-908
Author(s):  
Mohd Muslim ◽  
Arif Ali ◽  
Saima Kamaal ◽  
Musheer Ahmad ◽  
Mohd Afzal ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Bond Angle ◽  
Weak Interactions ◽  
Bond Formation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Monoclinic Space Group ◽  
Supramolecular Framework ◽  
Ether Linkage ◽  
Compound C

The title compound, C19H17NO5, obtained by ether bond formation between the reagents, crystallizes in the monoclinic space group P21/c. The compound is non-planar, subtending a dihedral angle of 82.38 (4)° between the plane of hydroxy isophthalate-based ester and that of the benzonitrile moiety. The molecule is bent at the ether linkage, with a Caryl—O—Caryl bond angle of 116.74 (11)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and other weak interactions forming a supramolecular framework. A Hirshfeld surface analysis was performed to generate two-dimensional fingerprint plots, which reveal the type of interactions occurring in the vicinity of the molecule.

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)-4-{[4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Okan Simsek ◽  
Muharrem Dincer ◽  
Necmi Dege ◽  
Eiad Saif ◽  
Ibrahim Yilmaz ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Molecular Geometry ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Orthorhombic Space Group ◽  
Bond Forming ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title cyclobutyl compound, C18H18N2O3S, was synthesized by the interaction of 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine and maleic anhydride, and crystallizes in the orthorhombic space group P212121 with Z′ = 1. The molecular geometry is partially stabilized by an intramolecular N—H...O hydrogen bond forming an S 1 1(7) ring motif. The molecule is non-planar with a dihedral angle of 88.29 (11)° between the thiazole and benzene rings. In the crystal, the molecules are linked by O—H...N hydrogen bonds, forming supramolecular ribbons with C 1 1(9) chain motifs. To further analyze the intermolecular interactions, a Hirshfeld surface analysis was performed. The results indicate that the most important contributions to the overall surface are from H...H (43%), C...H (18%), O...H (17%) and N...H (6%), interactions.

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

2019 ◽  
Vol 75 (7) ◽  
pp. 942-945
Author(s):  
Sevim Türktekin Çelikesir ◽  
S. N. Sheshadri ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar ◽  
M. K. Veeraiah
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carbonyl Group ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Ring Motif

The molecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluorophenyl ring and a 3,4-dimethoxyphenyl ring linked via a prop-2-en-1-one spacer. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluorophenyl ring are disordered over two orientations, with an occupancy ratio of 0.785 (3):0.215 (3). In the crystal, molecules are linked via pairs of C—H...O interactions with an R 2 2(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10\overline{1}] by a C—H...π interaction. The intermolecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H...H (25.0%), followed by C...H/H...C (20.6%), O...H/H...O (15.6%), Cl...H/H...Cl (10.7%), F...H/H...F (10.4%), F...C/C...F (7.2%) and C...C (3.0%).

scholarly journals Crystal structure of N,N′-bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide

2019 ◽  
Vol 75 (6) ◽  
pp. 934-938
Author(s):  
Juhyeon Park ◽  
Seung Heon Lee ◽  
Myong Yong Choi ◽  
Cheol Joo Moon ◽  
Tae Ho Kim
Keyword(s):  
Hydrogen Bonds ◽  
Gas Phase ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Intermolecular Contacts

The title compound, C22H22N2O4S2, was synthesized by the reaction of 1,4,5,8-naphthalenetetracarboxylic dianhydride with 3-(methylsulfanyl)propylamine. The whole molecule is generated by an inversion operation of the asymmetric unit. This molecule has an anti form with the terminal methylthiopropyl groups above and below the aromatic diimide plane, where four intramolecular C—H...O and C—H...S hydrogen bonds are present and the O...H...S angle is 100.8°. DFT calculations revealed slight differences between the solid state and gas phase structures. In the crystal, C—H...O and C—H...S hydrogen bonds link the molecules into chains along the [2\overline20] direction. adjacent chains are interconnected by π–π interactions, forming a two-dimensional network parallel to the (001) plane. Each two-dimensional layer is further packed in an ABAB sequence along the c-axis direction. Hirshfeld surface analysis shows that van der Waals interactions make important contributions to the intermolecular contacts. The most important contacts found in the Hirshfeld surface analysis are H...H (44.2%), H...O/O...H (18.2%), H...C/C...H (14.4%), and H...S/S...H (10.2%).

scholarly journals Crystal structure and Hirshfeld surface analysis of N,N′-bis(2-nitrophenyl)glutaramide

2018 ◽  
Vol 74 (10) ◽  
pp. 1455-1459
Author(s):  
Akshatha R. Salian ◽  
Sabine Foro ◽  
S. Madan Kumar ◽  
B. Thimme Gowda
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Amide Nitrogen ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Benzene Rings ◽  
Amide Nitrogen Atom

The asymmetric unit of the title compound, C17H16N4O6, contains two independent molecules (A and B). The two benzene rings are twisted by an angle of 79.14 (7)° in molecule A, whereas, in molecule B, they are inclined by 19.02 (14)°. The conformations of the molecules are stabilized by intramolecular N—H...O hydrogen bonds between the amide nitrogen atom and the O atom of the ortho-nitro substituent on the phenyl ring, enclosing an S(6) ring motif. In the amide and aliphatic segments, all the N—H, C=O and C—H bonds are anti to each other. In the crystal, the A and B molecules are linked by intermolecular amide-to-amide N—H...O hydrogen bonds, resulting in chains running along the b-axis direction. The intermolecular interactions were analysed using Hirshfeld surface analysis. The two-dimensional fingerprint plots of the intermolecular contacts indicate that the major contributions are from H...H and O...H interactions.

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