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

2018 ◽  
Vol 74 (7) ◽  
pp. 935-938 ◽  
Author(s):  
S. N. Sheshadri ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Direction Parallel ◽  
Compound C ◽  
Ring Motif

In title compound, C17H15ClO3, the dihedral angle between the benzene and chlorophenyl rings is 18.46 (7)°. In the crystal, molecules are linked by C—H...O hydrogen contacts, enclosing an R 2 2(14) ring motif, and by a further C—H...O hydrogen contact, forming a two-dimensional supramolecular structure extending along the direction parallel to the ac plane. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 36.2% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-(4-fluorophenyl)diazenyl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (6) ◽  
pp. 811-815 ◽  
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12 (14)°. The crystal structure is stabilized by a short Cl...H contact, C—Cl...π and van der Waals interactions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (33.3%), Cl...H/H...Cl (22.9%) and C...H/H...C (15.5%) interactions are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl 6′-amino-2′-(chloromethyl)-5′-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4′-pyran]-3′-carboxylate

2021 ◽  
Vol 77 (7) ◽  
pp. 739-743
Author(s):  
Farid N. Naghiyev ◽  
Maria M. Grishina ◽  
Victor N. Khrustalev ◽  
Mehmet Akkurt ◽  
Afet T. Huseynova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Molecular Conformation ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Ring Motif

The molecular conformation of the title compound, C17H14ClN3O4, is stabilized by an intramolecular C—H...O contact, forming an S(6) ring motif. In the crystal, the molecules are connected by N—H...O hydrogen-bond pairs along the b-axis direction as dimers with R 2 2(8) and R 2 2(14) ring motifs and as ribbons formed by intermolecular C—H...N hydrogen bonds. There are weak van der Waals interactions between the ribbons. The most important contributions to the surface contacts are from H...H (34.9%), O...H/H...O (19.2%), C...H/H...C (11.9%), Cl...H/H...Cl (10.7%) and N...H/H...N (10.4%) interactions, as concluded from a Hirshfeld surface analysis.

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

2018 ◽  
Vol 74 (8) ◽  
pp. 1063-1066 ◽  
Author(s):  
S. N. Sheshadri ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
M. K. Veeraiah ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Compound C ◽  
Graph Set

In the molecule of the title compound, C17H14BrFO3, the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—H...O hydrogen bonds into dimeric units, forming rings of R 2 2(14) graph-set motif. The dimers are further connected by weak C—H...O hydrogen interactions, forming layers parallel to (10\overline{1}). Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 29.7% of the surface.

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 (E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (5) ◽  
pp. 648-651 ◽  
Author(s):  
Amzar Ahlami Abdullah ◽  
Nur Hafiq Hanif Hassan ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the title compound, C23H14ClFO, the enone moiety adopts anEconformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates anS(6) ring motif. In the crystal, molecules are arranged into centrosymmetric dimersviapairs of C—H...F hydrogen bonds. The crystal structure also features C—H...π and π–π interactions. Hirshfeld surface analysis was used to confirm the existence of intermolecular interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one

2019 ◽  
Vol 75 (1) ◽  
pp. 33-37 ◽  
Author(s):  
Karim Chkirate ◽  
Sevgi Kansiz ◽  
Khalid Karrouchi ◽  
Joel T. Mague ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

In the title compound, C10H8Cl2N2O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linked by C—H...π interactions, forming layers lying parallel to (10\overline{1}). The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl...H/H...Cl (30.5%) and H...H (22.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (3Z)-7-methoxy-3-(2-phenylhydrazinylidene)-1-benzofuran-2(3H)-one

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Ulviyya F. Askerova ◽  
Sevinc H. Mukhtarova ◽  
Rizvan K. Askerov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C ◽  
Ring Motif

In the title compound, C15H12N2O3, pairs of molecules are linked into dimers by N—H...O hydrogen bonds, forming an R 2 2(12) ring motif, with the dimers stacked along the a axis. These dimers are connected through π–π stacking interactions between the centroids of the benzene and furan rings of their 2,3-dihydro-1-benzofuran ring systems. Furthermore, there exists a C—H...π interaction that consolidates the crystal packing. A Hirshfeld surface analysis indicates that the most important contacts are H...H (40.7%), O...H/H...O (24.7%), C...H/H...C (16.1%) and C...C (8.8%).

scholarly journals Crystal structure and Hirshfeld surface analysis of N,N′-bis(3-tert-butyl-2-hydroxy-5-methylbenzylidene)ethane-1,2-diamine

2018 ◽  
Vol 74 (8) ◽  
pp. 1147-1150 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Irina A. Golenya ◽  
Necmi Dege
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C

The title compound, C26H36N2O2, crystallizes in the phenol–imine form. In the molecule, there are intramolecular O—H...N hydrogen bonds forming S(6) ring motifs, and the two aromatic rings are inclined to each other by 37.9 (7)°. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds, forming inversion dimers. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (77.5%), H...C/C...H (16%), H...O/O...H (3.1%) and H...N/N...H (1.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.03.8]undecane

2018 ◽  
Vol 74 (12) ◽  
pp. 1867-1871
Author(s):  
G. Vengatesh ◽  
M. Sundaravadivelu ◽  
Robert Swinton Darious
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Monoclinic Space Group ◽  
Two Dimensional ◽  
Fingerprint Analysis ◽  
Compound C

The title compound, C32H26F4N2O, crystallizes in the monoclinic space group P21/n with four molecules in the unit cell. The compound was prepared by the NaBH4 reduction of 4,8,9,10-tetrakis(4-fluorophenyl)-1,3-diazaadamantan-6-one in chloroform and ethanol as solvent. The piperidine rings exhibit chair and boat conformations, and all four fluorophenyl groups are oriented in the equatorial direction. The crystal structure features C—H...F hydrogen bonds, C—H...π, N—H...π and π–π interactions. Hirshfeld surface and two-dimensional fingerprint analysis show that van der Waals interactions constitute a major contribution to the intermolecular interactions, with H...H contacts accounting for 37.9% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one

2021 ◽  
Vol 77 (3) ◽  
pp. 255-259
Author(s):  
Dmitriy F. Mertsalov ◽  
Vladimir P. Zaytsev ◽  
Kuzma M. Pokazeev ◽  
Mikhail S. Grigoriev ◽  
Alexander V. Bachinsky ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Envelope Conformation ◽  
Compound C

The title compound, C15H15Br2NO2, crystallizes with two molecules in the asymmetric unit of the unit cell. In both molecules, the tetrahydrofuran rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals interactions. The most important contributions to the surface contacts are from H...H (44.6%), Br...H/H...Br (24.1%), O...H/H...O (13.5%) and C...H/H...C (11.2%) interactions, as concluded from a Hirshfeld surface analysis.

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