scholarly journals Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate

2018 ◽  
Vol 74 (2) ◽  
pp. 172-175
Author(s):  
Amel Djedouani ◽  
Barkahem Anak ◽  
Salima Tabti ◽  
Franck Cleymand ◽  
Michel François ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Dimensional Structure ◽  
Imino Group ◽  
Π Interactions ◽  
Zwitterionic Form ◽  
Compound C ◽  
Schiff Base Compound ◽  
Hydroxy Groups ◽  
Good Agreement ◽  
Base Compound

The title Schiff base compound, C16H17NO4, crystallizes as a zwitterion, with the phenolic H atom having been transferred to the imino group. The resulting iminium and hydroxy groups are linked by an intramolecular N—H...O hydrogen bond, enclosing an S(6) ring motif. The conformation about the C=N bond is E and the dihedral angle between the benzene and pyran rings is 70.49 (6)°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. There are also C—H...π interactions and offset π–π interactions, involving the pyran rings [intercentroid distance = 3.4156 (8) Å], which consolidate the three-dimensional structure. Quantum chemical calculations of the molecule are in good agreement with the solid state keto–amine (NH) form of the title compound.

scholarly journals Crystal structure and DFT study of (E)-4-[({4-[(pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol

2018 ◽  
Vol 74 (3) ◽  
pp. 410-413 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Three Dimensional ◽  
State Structure ◽  
Π Interactions ◽  
Compound C ◽  
Schiff Base Compound ◽  
Good Agreement ◽  
Base Compound

In the title Schiff base compound, C19H17N3O, the configuration about the C=N bond isE. The molecule is non-planar, with the phenolic and pyridine rings being inclined to the central benzene ring by 56.59 (4) and 15.13 (14)°, respectively. In the crystal, molecules are linked by pairs of O—H...N hydrogen bonds, forming inversion dimers. The dimers are connected to neighbouring dimers by N—H...O hydrogen bonds and C—H...π interactions, forming layers parallel to thebcplane. The layers are linked by offset π–π interactions [intercentroid distance = 3.779 (2) Å], forming a three-dimensional supramolecular structure. Quantum chemical calculations of the molecule are in good agreement with the solid-state structure.

scholarly journals Crystal structure of (Z)-1-(3,4-dichlorophenyl)-3-methyl-4-[(naphthalen-1-ylamino)(p-tolyl)methylidene]-1H-pyrazol-5(4H)-one

2014 ◽  
Vol 70 (9) ◽  
pp. o955-o956 ◽  
Author(s):  
Naresh Sharma ◽  
Sanjay Parihar ◽  
R. N. Jadeja ◽  
Rajni Kant ◽  
Vivek K. Gupta
Keyword(s):  
Benzene Ring ◽  
Three Dimensional ◽  
Pyrazole Ring ◽  
Carbonyl Oxygen ◽  
Ring System ◽  
Dimensional Structure ◽  
Naphthalene Ring ◽  
Compound C ◽  
Schiff Base Compound ◽  
Base Compound

The title Schiff base compound, C28H21Cl2N3O, was synthesized by the condensation of 1-(3,4-dichlorophenyl)-3-methyl-4-(4-methylbenzoyl)-1H-pyrazol-5(4H)-one with 1-aminonaphthalene. Thep-tolyl ring is normal to the pyrazole ring, with a dihedral angle of 88.02 (14)°, and inclined to the naphthalene ring system by 78.60 (12)°. The pyrazole ring is inclined to the naphthalene ring system and the dichloro-substituted benzene ring by 63.30 (12) and 11.03 (13)°, respectively. The amino group and carbonyl oxygen atom are involved in an intramolecular N—H...O hydrogen bond enclosing anS(6) ring motif. There is also a short C—H...O contact involving the carbonyl O atom and the adjacent benzene ring. In the crystal, molecules are linked by C—H...π interactions, forming a three-dimensional structure.

scholarly journals 2,3-Dihydrobenz[4,5]imidazo[2,1-b]thiazole

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
Ahmed Moussaif ◽  
Youssef Ramli ◽  
Nada Kheira Sebbar ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bond ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Thiazole Ring ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
And Inversion

The asymmetric unit of the title compound, C9H8N2S, consists of two independent molecules (AandB) differing in the conformation of the thiazole ring: twisted for moleculeAand planar for moleculeB. In the crystal, molecules stack along thecaxis in alternatingAandBlayers. Within the layers, molecules are linked by C—H...π interactions, and inversion-relatedBmolecules are linked by offset π–π interactions [inter-centroid distance = 3.716 (1) Å]. The two molecules are also linked by a C—H...N hydrogen bond, which results finally in the formation of a three-dimensional structure.

scholarly journals (E)-N′-[4-(Dimethylamino)benzylidene]propionohydrazide monohydrate

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
S. Naveen ◽  
Seranthimata Samshuddin ◽  
Manuel Rodrigues ◽  
Dandavathi Arunkumar ◽  
N. K. Lokanath ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Crystal Water ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C

In the title hydrated hydrazine compound, C12H17N3O·H2O, the C=N bond adopts an E conformation. In the crystal, water molecules bridge the hydrazine molecules, via N—H...O and O—H...O hydrogen bonds, forming sheets parallel to the bc plane. There are C—H...π interactions present within the sheets, and further C—H...π interactions link the sheets to form a three-dimensional structure.

scholarly journals Crystal structure of 1-methyl-4-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

2014 ◽  
Vol 70 (12) ◽  
pp. o1281-o1281 ◽  
Author(s):  
Mohammed El Fal ◽  
Youssef Ramli ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Dimensional Structure ◽  
Mirror Plane ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C

In the title compound, C7H8N4S, the non-H atoms of the pyrazolo[3,4-d]pyrimidine ring system and the methylsulfanyl group lie on a crystallographic mirror plane. In the crystal, molecules are linkedviaa number of π–π interactions [centroid–centroid distances vary from 3.452 (7) to 3.6062 (8) Å], forming a three-dimensional structure.

scholarly journals Crystal structure ofN-(quinolin-6-yl)hydroxylamine

2014 ◽  
Vol 70 (11) ◽  
pp. 322-324 ◽  
Author(s):  
Anuruddha Rajapakse ◽  
Roman Hillebrand ◽  
Sarah M. Lewis ◽  
Zachary D. Parsons ◽  
Charles L. Barnes ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
A Minor

The title compound, C9H8N2O, crystallized with four independent molecules in the asymmetric unit. The four molecules are linkedviaone O—H...N and two N—H...N hydrogen bonds, forming a tetramer-like unit. In the crystal, molecules are further linked by O—H...N and N—H...O hydrogen bonds forming layers parallel to (001). These layers are linkedviaC—H...O hydrogen bonds and a number of weak C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a minor twin component of 0.319.

scholarly journals Crystal structure of 10-ethyl-7-(9-ethyl-9H-carbazol-3-yl)-10H-phenothiazine-3-carbaldehyde

2017 ◽  
Vol 73 (5) ◽  
pp. 726-728 ◽  
Author(s):  
Vairavan Mahalakshmi ◽  
Siddan Gouthaman ◽  
Madurai Sugunalakshmi ◽  
Srinivasan Bargavi ◽  
Srinivasakannan Lakshmi
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Single Bond ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

The title compound, C29H24N2OS, contains a phenothiazine moiety linked to a planar carbazole unit (r.m.s. deviation = 0.029 Å) by a C—C single bond. The phenothiazine moiety possesses a typical non-planar butterfly structure with a fold angle of 27.36 (9)° between the two benzene rings. The dihedral angle between the mean planes of the carbazole and phenothiazine units is 27.28 (5)°. In the crystal, molecules stack in pairs along thec-axis direction, linked by offset π–π interactions [intercentroid distance = 3.797 (1) Å]. There are C—H...π interactions present linking these dimers to form a three-dimensional structure.

scholarly journals Crystal structure of 13-(2-methoxyphenyl)-3,4-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione

2015 ◽  
Vol 71 (8) ◽  
pp. o604-o605 ◽  
Author(s):  
Abdelmalek Bouraiou ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Aissa Chibani ◽  
Zouhair Bouaziz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Centroid Distance ◽  
The Mean

In the title compound, C22H18N2O4, the three fused rings of the pyrazolophthalazine moiety are coplanar (r.m.s. deviation = 0.027 Å). The cyclohexene ring fused to the pyrazolidine ring, so forming the indazolophthalazine unit, has a half-chair conformation. The benzene ring is almost normal to the mean plane of the pyrazolophthalazine moiety, with a dihedral angle of 87.21 (6)° between their planes. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds forming inversion dimers. The dimers are linkedviaC—H...π interactions, forming slabs parallel to (100). Between the slabs there are weak π–π interactions [shortest inter-centroid distance = 3.6664 (9) Å], leading to the formation of a three-dimensional structure.

scholarly journals 5-Bromo-1-methylindoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Yassine Kharbach ◽  
Amal Haoudi ◽  
Frédéric Capet ◽  
Ahmed Mazzah ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

In the title compound, C9H6BrNO2, the indoline ring system, the two ketone O atoms and the Br atom are nearly coplanar, with the largest deviation from the mean plane being −0.1025 (4) Å. In the crystal, molecules are linked by two weak C—H...O hydrogen bonds and π–π interactions [inter-centroid distance = 3.510 (2) Å], forming a three-dimensional structure.

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.

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