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 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

2020 ◽  
Vol 76 (4) ◽  
pp. 572-575
Author(s):  
Sevgi Kansiz ◽  
Md. Serajul Haque Faizi ◽  
Tansu Merve Aydin ◽  
Necmi Dege ◽  
Hasan Icbudak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Anions And Cations

The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S−, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N—H...O, N—H...N, O—H...O and C—H...O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O...H/H...O (43.1%) and H...H (24.2%) contacts.

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 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.

scholarly journals Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

2018 ◽  
Vol 74 (11) ◽  
pp. 1669-1673 ◽  
Author(s):  
Karim Chkirate ◽  
Nada Kheira Sebbar ◽  
Tuncer Hökelek ◽  
Damodaran Krishnan ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C16H20N2O2, consists of two independent molecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise intermolecular C—H...O and complementary intramolecular C—H...O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional intermolecular C—H...O hydrogen bonds. The layers are further joined by C—H...π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (65.5%), H...C/C...H (16.0%) and H...O/O...H (15.8%) interactions.

scholarly journals (3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (5) ◽  
pp. 466-472
Author(s):  
Dmitriy F. Mertsalov ◽  
Kseniia A. Alekseeva ◽  
Magrycheva S. Daria ◽  
Maxim E. Cheshigin ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Molecular Layers

The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation. In the crystal, molecule pairs generate centrosymmetric rings with R 2 2(8) motifs linked by C—H...O hydrogen bonds. These pairs of molecules form a tetrameric supramolecular motif, leading to molecular layers parallel to the (100) plane by C—H...π and C—Br...π interactions. Interlayer van der Waals and interhalogen interactions stabilize molecular packing. The F atoms of the CF3 groups of both molecules are disordered over two sets of sites with refined site occupancies of 0.60 (3)/0.40 (3) and 0.640 (15)/0.360 (15). The most important contributions to the surface contacts of both molecules are from H...H (23.8 and 22.4%), Br...H/H...Br (18.3 and 12.3%), O...H/H...O (14.3 and 9.7%) and F...H/H...F (10.4 and 19.1%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]naphthalen-2(1H)-one

2021 ◽  
Vol 77 (6) ◽  
pp. 672-676
Author(s):  
Hassiba Bougueria ◽  
Souheyla Chetioui ◽  
Mohammed Abdellatif Bensegueni ◽  
Jean-Pierre Djukic ◽  
Nesrine Benarous
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Coupling Reaction ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydroxyl Group ◽  
Asymmetric Unit ◽  
Compound C

The title compound, C16H11ClN2O2, was obtained by diazotization of 2-amino-4-chlorophenol followed by a coupling reaction with β-naphthol. There are two molecules (A and B) in the asymmetric unit. The crystal structure features only one type of intermolecular interaction, that is strong hydrogen bonds involving the hydroxyl group. The naphthol and phenol fragments attached to the C=N—N— moiety exhibit an s-trans conformation. In addition, those fragments are almost coplanar, subtending a dihedral angle of 13.11 (2)° in molecule A and 10.35 (2)° in molecule B. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (32.1%), C...H/H...C (23.1%), Cl...H/H...Cl (15.2%), O...H/H...O (12.8%) and C...C (9%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile

2021 ◽  
Vol 77 (2) ◽  
pp. 195-199
Author(s):  
Farid N. Naghiyev ◽  
Maria M. Grishina ◽  
Victor N. Khrustalev ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C28H21N3O, the 1,2-dihydropyridine ring of the 1,2,7,8-tetrahydroisoquinoline ring system is planar as expected, while the cyclohexa-1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters Q T = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the isoquinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, molecules are linked via N—H...O and C—H...N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C—H...π bonds with a strong interaction involving the phenyl H atoms. The role of the intermolecular interactions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (46.0%), C...H/H...C (35.1%) and N...H/H...N (10.5%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

2020 ◽  
Vol 76 (3) ◽  
pp. 461-465
Author(s):  
Yassine El Ghallab ◽  
Sanae Derfoufi ◽  
El Mostafa Ketatni ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen

The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-methoxyphenol) with a mixture of nitric acid and sulfuric acid, consists of three independent molecules of similar geometry. Each molecule displays an intramolecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by intermolecular C—H...O hydrogen bonds in addition to π–π stacking interactions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H...H (39.6%), O...H/H...O (37.7%), C...H/H...C (12.5%) and C...C (4%) are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of (RS)-3-hydroxy-2-{[(3aRS,6RS,7aRS)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1H-isoindol-6-yl]methyl}isoindolin-1-one

2021 ◽  
Vol 77 (3) ◽  
pp. 260-265
Author(s):  
Dmitriy F. Mertsalov ◽  
Maryana A. Nadirova ◽  
Elena A. Sorokina ◽  
Marina A. Vinokurova ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Central Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

The title compound, C24H24N2O5S, crystallizes with two independent molecules (A and B) in the asymmetric unit. In the central ring systems of both molecules, the tetrahydrofuran rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In molecules A and B, the nine-membered groups attached to the central ring system are essentially planar (r.m.s. deviations of 0.002 and 0.003 Å, respectively). They form dihedral angles of 64.97 (9) and 56.06 (10)°, respectively, with the phenyl rings. In the crystal, strong intermolecular O—H...O hydrogen bonds and weak intermolecular C—H...O contacts link the molecules, forming a three-dimensional network. In addition weak π–π stacking interactions [centroid-to centroid distance = 3.7124 (13) Å] between the pyrrolidine rings of the nine-membered groups of A molecules are observed. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that the environments of the two molecules are very similar. The most important contributions for the crystal packing are from H...H (55.8% for molecule A and 53.5% for molecule B), O...H/H...O (24.5% for molecule A and 26.3% for molecule B) and C...H/H...C (12.6% for molecule A and 15.7% for molecule B) interactions.

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.

Sign in / Sign up

Export Citation Format

Share Document