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 (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.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 3-(4,4-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ylidene)-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

2019 ◽  
Vol 75 (2) ◽  
pp. 228-232
Author(s):  
Mohamed Samba ◽  
Mohamed Said Minnih ◽  
Tuncer Hökelek ◽  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H18N2O3, is constructed from a benzodiazepine ring system linked to a pendant dihydropyran ring, where the benzene and pendant dihydropyran rings are oriented at a dihedral angle of 15.14 (4)°. Intramolecular N—HDiazp...ODhydpand C—HDiazp...ODhydp(Diazp = diazepine and Dhydp = dihydropyran) hydrogen bonds link the seven-membered diazepine ring to the pendant dihydropyran ring, enclosingS(6) ring motifs. In the crystal, N—HDiazp...ODhydphydrogen bonds link the molecules into infinite chains along [10\overline{1}]. These chains are further linkedviaC—HBnz...ODhydp, C—HDhydp...ODhydpand C—HMth...ODhydp(Bnz = benzene and Mth = methyl) hydrogen bonds, forming a three-dimensional network. The observed weak C—HDiazp... π interaction may further stabilize the structure. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (51.1%), H...C/C...H (25.3%) and H...O/O...H (20.3%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Nazariy T. Pokhodylo ◽  
Yurii Slyvka ◽  
Evgeny Goreshnik ◽  
Roman Lytvyn
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Base Catalyst ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H7F8N3O, was obtained via the reaction of 1-azido-2,3,4,5,6-pentafluorobenzene with 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione using triethylamine as a base catalyst and solvent. The dihedral angles between the pentafluorophenyl (A), triazole (B) and p-tolyl (C) rings are A/B = 62.3 (2), B/C = 43.9 (3) and A/C = 19.1 (3)°. In the crystal, the molecules are linked by C—H...F and C—H...O hydrogen bonds as well as by aromatic π–π stacking interactions into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis was performed.

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 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-amino-5-phenylthiazolidin-2-iminium bromide

2019 ◽  
Vol 75 (10) ◽  
pp. 1544-1547 ◽  
Author(s):  
Gulnara Sh. Duruskari ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Taras Chyrka ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Thiazolidine Ring

In the cation of the title salt, C9H12N3S+·Br−, the thiazolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N—H...Br hydrogen bonds link the components into a three-dimensional network. Weak π–π stacking interactions between the phenyl rings of adjacent cations also contribute to the molecular packing. A Hirshfeld surface analysis was conducted to quantify the contributions of the different intermolecular interactions and contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

2016 ◽  
Vol 72 (5) ◽  
pp. 716-719 ◽  
Author(s):  
Nur Hafiq Hanif Hassan ◽  
Amzar Ahlami Abdullah ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Benzene Rings

In the title chalcone derivative, C16H11ClF2O2, the enone group adopts anEconformation. The dihedral angle between the benzene rings is 0.47 (9)° and an intramolecular C—H...F hydrogen bond closes anS(6) ring. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and aromatic π–π stacking interactions are also observed [centroid–centroid separation = 3.5629 (18) Å]. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide

2019 ◽  
Vol 75 (6) ◽  
pp. 717-720
Author(s):  
Angel D. Herrera-España ◽  
Jesús Aguilera-González ◽  
Gonzalo J. Mena-Rejón ◽  
Simón Hernández-Ortega ◽  
David Cáceres-Castillo
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C11H9IN2OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ...A...B...A...B... chains along the [001] and [010] directions through moderate N—H...O hydrogen bonds and C—H...π interactions, respectively. The overall three-dimensional network is formed by I...I and I...S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...C/C...H (26.2%), H...H (20.9%), H...I/I...H (19.4%) and H...O/O...H (6.8%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine

2019 ◽  
Vol 75 (1) ◽  
pp. 94-98 ◽  
Author(s):  
Lhoussaine El Ghayati ◽  
Youssef Ramli ◽  
Tuncer Hökelek ◽  
Mohamed Labd Taha ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C

The title compound, C20H17N3O3[systematic name: 2-(6-methyl-2,4-dioxopyran-3-ylidene)-4-(pyridin-4-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine], is built up from a benzodiazepine ring system linked to pyridyl and pendant dihydropyran rings, where the benzene and pyridyl rings are oriented at a dihedral angle of 43.36 (6)°. The pendant dihydropyran ring is rotationally disordered in a 90.899 (3):0.101 (3) ratio with the orientation of each component largely determined by intramolecular N—HDiazp...ODhydp(Diazp = diazepine and Dhydp = dihydropyran) hydrogen bonds. In the crystal, molecules are linked via pairs of weak intermolecular N—HDiazp...ODhydphydrogen bonds, forming inversion-related dimers withR22(26) ring motifs. The dimers are further connected along theb-axis direction by π–π stacking interactions between the pendant dihydropyran and pyridyl rings with centroid–centroid distances of 3.833 (3) Å and a dihedral angle of 14.51 (2)°. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (50.1%), H...C/C...H (17.7%), H...O/O...H (16.8%), C...C (7.7%) and H...N/N...H (5.3%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1,3-bis{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzene

2021 ◽  
Vol 77 (8) ◽  
pp. 814-818
Author(s):  
Namiq Q. Shikhaliyev ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Nigar E. Ahmadova ◽  
Rizvan K. Askerov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network

In the molecule of the title compound, C22H14Cl4N4, the central benzene ring makes dihedral angles of 77.03 (9) and 81.42 (9)° with the two approximately planar 2,2-dichloro-1-[(E)-phenyldiazenyl]vinyl groups. In the crystal, molecules are linked by C—H...π, C—Cl...π, Cl...Cl and Cl...H interactions, forming a three-dimensional network. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (30.4%), C...H/H...C (20.4%), Cl...H/H...Cl (19.4%), Cl...Cl (7.8%) and Cl...C/C...Cl (7.3%) interactions.

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