scholarly journals Ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

2014 ◽  
Vol 70 (6) ◽  
pp. o719-o719 ◽  
Author(s):  
Yoshinobu Ishikawa ◽  
Nanako Yoshida
Keyword(s):  
Hydrogen Bonding ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Face To Face ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Translation Symmetry ◽  
Independent Molecules

In the title compound, C13H13NO4, the asymmetric unit contains four independent molecules, each exhibiting an intramolecular N—H...O hydrogen bond. The ethyl group in one of the four molecules is disordered, with a refined occupancy ratio of 0.295 (16):0.705 (16). A face-to-face stacking interaction is found between the benzene rings of the quinoline units of two of the molecules [centroid–centroid distance = 3.541 (2) Å], which are sandwiched by the other two molecules through N—H...O hydrogen bonding. In the crystal, the sandwiched molecules are assembledviastacking interactions along theb-axis direction with their translation-symmetry equivalents [centroid–centroid distance = 3.529 (2) Å], and are further linked through N—H...O hydrogen bonding. The other two molecules are linkedviastacking interactions with their inversion-symmetry equivalents [centroid–centroid distances = 3.512 (3) and 3.716 (4) Å] andviaN—H...O hydrogen bonding.

scholarly journals Crystal structure of 4-({5-[(E)-(3,5-difluorophenyl)diazenyl]-2-hydroxybenzylidene}amino)-2,2,6,6-tetramethylpiperidin-1-oxyl

2015 ◽  
Vol 71 (7) ◽  
pp. 864-866
Author(s):  
Ramazan Tatsız ◽  
Veli T. Kasumov ◽  
Tuncay Tunc ◽  
Tuncer Hökelek
Keyword(s):  
Dihedral Angle ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H25F2N4O2, contains two crystallographically independent molecules. In one molecule, the two benzene rings are oriented at a dihedral angle of 1.93 (10)° and in the other molecule the corresponding dihedral angle is 7.19 (9)°. The piperidine rings in the two molecules adopt a similar distorted chair conformation, and both have pseudo-mirror planes passing through the N—O bonds. An intramolecular O—H...N hydrogen bond between the hydroxy group and the imine N atom is observed in both molecules. In the crystal, weak C—H...O and C—H...F hydrogen bonds, enclosingR22(6) ring motifs, and weak π–π stacking interactions link the molecules into a three-dimensional supramolecular network, with centroid-to-centroid distances between the nearly parallel phenyl and benzene rings of adjacent molecules of 3.975 (2) and 3.782 (2) Å.

scholarly journals (Z)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione

2014 ◽  
Vol 70 (8) ◽  
pp. o861-o862 ◽  
Author(s):  
Ram K. Tittal ◽  
Satish Kumar ◽  
R. N. Ram
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Crystal Packing ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C16H8Cl4O2, crystallizes with two independent molecules in the asymmetric unit. Both molecules have aZconformation around the central double bond and they show significantly different C—C—C—O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl...O [3.003 (5) and 3.246 (4) Å] and Cl...Cl [3.452 (2) Å] contacts and aromatic C—H...Cl and C—H...O interactions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π–π stacking interactions between aromatic units of the two independent molecules, with a centroid–centroid distance of 3.9264 (6) Å.

scholarly journals 2,4-Dichloro-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone

IUCrData ◽  
2019 ◽  
Vol 4 (10) ◽  
Author(s):  
Tarun Kumar Pal ◽  
Md Ashraful Alam ◽  
Md Dulal Hossain ◽  
Subrata Paul ◽  
Ryuta Miyatake ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C14H11Cl2NO2, has been prepared by the condensation of 3,5-dichlorosalicylaldehyde and 2-amino-4-methylphenol. The asymmetric unit consists of two independent molecules, both of which are almost planar; the dihedral angle between the two benzene rings is 10.61 (8)° for one molecule and 2.46 (8)° for the other. There is an intramolecular N—H...O hydrogen bond that generates S(6) ring motifs in each molecule. In the crystal, the two independent molecules are linked by O—H...O and C—H...Cl hydrogen bonds, forming a pseudo-inversion dimer. A π–π interaction, with a centroid–centroid distance of 3.6065 (12) Å, is also observed.

scholarly journals 3-Acetyl-2-fluoro-6H-benzo[c]chromen-6-one

2014 ◽  
Vol 70 (4) ◽  
pp. o470-o471
Author(s):  
Yoshinobu Ishikawa ◽  
Takafumi Suzuki ◽  
Nanako Yoshida
Keyword(s):  
Phenylboronic Acid ◽  
Cross Coupling ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
One Pot ◽  
Face To Face ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C15H9FO3, was obtained in a one-pot synthesis by Suzuki–Miyaura cross-coupling and nucleophilic substitution reaction of 4′-chloro-2′,5′-difluoroacetophenone witho-(methoxycarbonyl)phenylboronic acid. The asymmetric unit contains two crystallographically independent molecules related by a non-crystallographic inversion centre. There are face-to-face stacking interactions between the aromatic rings of the benzoate and acetophenone units of the symmetry-independent molecules [centroid–centroid distances = 3.870 (3) and 3.986 (3) Å]. In the crystal, molecules are further assembledviastacking interactions along thea-axis direction. One of the molecules interacts with its inversion equivalent [centroid–centroid distance between the aromatic rings of the benzoate and acetophenone units = 3.932 (3) Å], and the other interacts with its twofold axis equivalent [centroid–centroid distance between the aromatic rings of acetophenone units = 3.634 (3) Å].

scholarly journals (2E)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

2012 ◽  
Vol 68 (4) ◽  
pp. o1163-o1163
Author(s):  
A. S. Praveen ◽  
Jerry P. Jasinski ◽  
James A. Golen ◽  
H. S. Yathirajan ◽  
B. Narayana
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Crystal Stability ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean ◽  
Independent Molecules

There are two independent molecules in the asymmetric unit of the title compound, C16H11Cl2FO2. The F atom equally populates bothmetapositions of the 6-dichloro-3-fluorophenyl ring in each molecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5 (2) and 89.8 (8)°in the two molecules. In the crystal, weak C—H...F and C—H...O interactions involving the half-occupied H and F atoms are observed. Weak π–π stacking interactions [centroid—centroid distance = 3.150 (2) Å] also contribute to the crystal stability.

scholarly journals Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-5-carboxylate

2012 ◽  
Vol 68 (6) ◽  
pp. o1864-o1865 ◽  
Author(s):  
Yeong Keng Yoon ◽  
Mohamed Ashraf Ali ◽  
Tan Soo Choon ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bonds ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Benzimidazole Ring ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

The asymmetric unit of the title compound, C23H17F3N2O2, contains two molecules. In one of the molecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05 (8) and 33.70 (8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24 (10)°. The corresponding values in the other molecule are 58.40 (8), 25.90 (8) and 60.83 (10)°, respectively. In the crystal, molecules are linked into chains along [100] by C—H...O and C—H...N hydrogen bonds. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6700 (12) Å] also occur.

scholarly journals (1-Adamantyl){4-[(2-chloro-9-isopropyl-9H-purin-6-yl)aminomethyl]phenyl}methanone trichloromethane solvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1268-o1268 ◽  
Author(s):  
Michal Rouchal ◽  
Marek Nečas ◽  
Robert Vícha
Keyword(s):  
Interplanar Distance ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Ring Systems ◽  
Face To Face ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Purine Ring ◽  
Centrosymmetric Dimers

In the title compound, C26H30ClN5O·CHCl3, the purine molecule consists of essentially planar benzene and purine ring systems [maximum deviation 0.010 (4) Å for both ring systems] forming a dihedral angle of 85.52 (9)°. Intermolecular N—H...N hydrogen bonds link adjacent molecules into centrosymmetric dimers. The structure also contains intermolecular C—H...O and C—H...N interactions. The benzene rings form offset face-to-face π–π stacking interactions with an interplanar distance of 3.541 (4) Å and a centroid-to-centroid distance of 4.022 (4) Å.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals 3,3,3′,3′-Tetramethyl-6,6′-bis[(pyridin-4-yl)methoxy]-1,1′-spirobiindane monohydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1763-o1764
Author(s):  
Ya-Jie Zhang ◽  
Yan Sun ◽  
Shu-Mei Gao ◽  
Xiao-Qing Jiang ◽  
Yu-Heng Deng
Keyword(s):  
Water Molecule ◽  
Pyridine Ring ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean ◽  
A Chain

The asymmetric unit in the title compound, C33H34N2O2·H2O, consists of a V-shaped molecule and a water molecule to which it is hydrogen bonded. The angle between the mean planes of the two spiro-connected indane groups is 77.06 (5)°. The two five-membered rings of the indane groups have envelope conformations with the methylene atoms adjacent to the spiro C atom forming the flaps. They have deviations from the mean plane of the other four atoms in the rings of 0.374 (4) and 0.362 (4) Å. In the crystal, molecules are linked to form inversion dimers via O—H...N hydrogen bonds involving the pyridine N atoms and the solvent water molecule. The dimers are linked into a chain along the b axis by π–π stacking interactions between a pyridine ring and its centrosymmetrically related ring in an adjacent dimer. The centroid–centroid distance between the planes is 3.7756 (17) Å, the perpendicular distance is 3.4478 (11) Å and the offset is 1.539 Å.

scholarly journals N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine

2013 ◽  
Vol 69 (12) ◽  
pp. o1831-o1832
Author(s):  
Jerzy Cieplik ◽  
Janusz Pluta ◽  
Iwona Bryndal ◽  
Tadeusz Lis
Keyword(s):  
Hydrogen Bonds ◽  
Pyrimidine Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Adjacent Molecule ◽  
Ring Motif

The title compound, C26H23F3N4O, crystallizes with two symmetry-independent molecules in the asymmetric unit, denotedAandB, which differ mainly in the rotation of the methoxyphenyl ring. The –CF3group of moleculeBis disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853 (4). The dihedral angles between the pyrimidine ring and the attached phenyl, methoxyphenyl and trifluoromethylphenyl rings are 8.1 (2), 37.5 (2) and 70.7 (2)°, respectively, in moleculeA, and 9.3 (2), 5.3 (2) and 79.7 (2)° in moleculeB. An intramolecular N—H...N hydrogen bond occurs in each molecule. In the crystal, two crystallographically independent molecules associate into a dimerviaa pair of N—H...N hydrogen bonds, with a resultingR22(12) ring motif and π–π stacking interactions [centroid–centroid distance = 3.517 (4) Å] between the pyrimidine rings. For theAmolecules, there are intermolecular C—H...O hydrogen bonds between an aryl C atom of methoxyphenyl ring and a methoxy O atom of an adjacent molecule. A similar interaction is lacking in theBmolecules.

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