scholarly journals Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methylbenzylidene)amino]phenyl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate

2019 ◽  
Vol 75 (2) ◽  
pp. 154-158 ◽  
Author(s):  
Karim Chkirate ◽  
Sevgi Kansiz ◽  
Khalid Karrouchi ◽  
Joel T. Mague ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Organic Molecules ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Compound C ◽  
Ring Interaction

The asymmetric unit of the title compound, C20H20N4O·0.5H2O, contains two independent organic molecules (1 and 2) and a water molecule of crystallization. The two molecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in molecules 1 and 2, respectively. In each molecule there is intramolecular C—H...O hydrogen bond forming an S(6) ring motif. In molecule 1 there is an intramolecular N—H...π(pyrazole) interaction and an intramolecular C—H...π(pyrazole) interaction present. Molecule 1 is linked to molecule 2 by a C—H...π(benzene ring) interaction. An intramolecular N—H...N hydrogen bond and an intramolecular C—H...N hydrogen bond are also present in molecule 2. In the crystal, the three components are linked by Owater—H...N, N—H...Owater and N—H...N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C—H...O and C—H...N hydrogen bonds, forming layers parallel to the ab plane. Finally, the layers are linked by C—H...π interactions, forming a three-dimensional structure.

scholarly journals Crystal structure of 4-bromo-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenol

2015 ◽  
Vol 71 (12) ◽  
pp. o991-o992
Author(s):  
Kamel Ouari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Bond Forming ◽  
Pyridine Moiety ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Motif

In the title compound, C12H8BrN3O, the 4-bromophenol ring is coplanar with the planar imidazo[4,5-b]pyridine moiety (r.m.s deviation = 0.015 Å), making a dihedral angle of 1.8 (2)°. There is an intramolecular O—H...N hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linkedviaN—H...N and O—H...Br hydrogen bonds, forming undulating sheets parallel to (10-2). The sheets are linked by π–π interactions [inter-centroid distance = 3.7680 (17) Å], involving inversion-related molecules, forming a three-dimensional structure.

scholarly journals 1-{(E)-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]amino}-3-(2-methylphenyl)urea

2012 ◽  
Vol 68 (6) ◽  
pp. o1848-o1849 ◽  
Author(s):  
Mohamed I. Attia ◽  
Mohamed N. Aboul-Enein ◽  
Nasser R. El-Brollosy ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Compound C ◽  
Imine Bond ◽  
Supramolecular Chains

In the title compound, C20H21N5O, the conformation about the imine bond [1.289 (3) Å] is E. Overall, the molecule is disk-shaped with the imidazole ring located above the remainder of the molecule and with the dihedral angles of 10.97 (15) and 12.11 (15)°, respectively, between the imidazole ring and the phenyl and methylbenzene rings; the dihedral angle between the aromatic rings is 8.17 (14)°. Within the urea unit, the N—H atoms are anti to each other and one of the N—H atoms forms an intramolecular N—H...N hydrogen bond. Helical supramolecular chains along [001] are formed via N—H...N(imidazole) hydrogen bonds in the crystal structure. These are connected into a three-dimensional architecture by C—H...O(carbonyl) and C—H...π interactions.

scholarly journals Crystal structure of (E)-3-(4-hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-1H-1,2,4-triazole-5(4H)-thione

2015 ◽  
Vol 71 (12) ◽  
pp. o982-o983
Author(s):  
P. S. Manjula ◽  
B. K. Sarojini ◽  
B. Narayana ◽  
K. Byrappa ◽  
S. Madan Kumar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Motif

In the title compound, C17H16N4OS2, the triazole and methylthiobenzylidene rings are nearly coplanar, making a dihedral angle of 6.52 (12)°. An intramolecular C—H...S hydrogen bond forms anS(6) ring motif. The hydroxybenzyl ring is almost normal to the triazole and methylthiobenzylidene rings, making dihedral angles of 78.56 (12) and 84.79 (11)°, respectively. In the crystal, molecules are linked through O—H...N and N—H...O hydrogen bonds, forming layers parallel to theacplane. The layers are linkedviaC—H...N hydrogen bonds, forming a three-dimensional structure. In addition, a short π–π interaction is observed [inter-centroid distance = 3.764 (3) Å], involving inversion-related methylthiobenzylidene rings.

scholarly journals 1-Ethyl-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Abdelhanine Essaghouani ◽  
Younos Bouzian ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Boat Conformation ◽  
Ethyl Group ◽  
Bond Forming ◽  
Compound C

The title compound, C17H16N2O, consists of a benzodiazepin-2-one moiety substituted with a phenyl ring and an ethyl group. The seven-membered diazepine ring has a boat conformation and the fused benzene ring is nearly perpendicular to the phenyl ring, as indicated by the dihedral angle of 74.90 (8)°. The atoms of the ethyl group are disordered over two sets of sites, with a refined occupancy ratio of 0.603 (15):0.397 (15). In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers. The dimers are linkedviaa further C—H...O hydrogen bond, forming layers parallel to (001), which are in turn linked by C—H...π interactions, forming a three-dimensional structure.

scholarly journals (E)-4-Hydroxy-6-methyl-3-[1-(2-phenylhydrazinylidene)ethyl]-2H-pyran-2-one

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Samra Rahmouni ◽  
Amel Djedouani ◽  
Rachid Touzani ◽  
Solenne Fleutot ◽  
Abderrahmen Bendaas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Pyran Ring ◽  
Compound C ◽  
Independent Molecules ◽  
Ring Motif

The title compound, C14H14N2O3, crystallized with three crystallographically independent molecules (A,BandC) in the asymmetric unit. The three molecules each have anEconformation about the C=N bond but differ in the orientation of the phenyl and pyran rings. The dihedral angles between the phenyl and pyran ring planes are 14.30 (1), 28.38 (1) and 25.58 (1)° in moleculesA,BandC, respectively. There is an intramolecular O—H...N hydrogen bond in each molecule with anS(6) ring motif. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming layers parallel to (001), enclosingR22(8) andR33(21) ring motifs. The layers are linkedviaC—H...π interactions, forming bilayers, which are joined by a further C—H...π interaction, forming a three-dimensional structure.

scholarly journals 3-Methyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Bond Forming ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C24H18N2O, comprises two crystallographically independent molecules (AandB), with slightly different conformations. In each molecule, there is an intramolecular C—H...O hydrogen bond forming anS(6) ring motif. The pyridazine rings of the pyrazolo[1,2-a]cinnoline units have screw-boat conformations. Their mean planes are inclined to the phenyl rings by 83.81 (8) and 74.19 (8)° in moleculeA, and 89.72 (8) and 71.07 (8)° in moleculeB. In the crystal, theAandBmolecules are linked by a pair of C—H...O hydrogen bonds, forming an A–B dimer with anR22(14) ring motif. These dimers are linked by further C—H...O hydrogen bonds, forming ribbons propagating along theb-axis direction. The ribbons are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals 4-Chloro-5-(morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3(2H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (3) ◽  
Author(s):  
Yanwen Sun ◽  
Haolei Wu ◽  
Changheng Wei ◽  
Mei Gao ◽  
Zeyi Shen ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Bond Forming ◽  
Compound C ◽  
Pyridazine Ring ◽  
Morpholine Ring

In the title compound, C17H16ClN5O3, the phenyl and the oxadiazole rings are almost coplanar, subtending a dihedral angle of 4.34 (19)°. These rings lie almost normal to the pyridazine ring, making dihedral angles of 87.35 (16) and 89.06 (15)°, respectively. The morpholine ring has the usual chair conformation and its mean plane is inclined to the pyridazine ring by 39.45 (17)°. There is a short intramolecular C—H...Cl contact present. In the crystal, molecules are linked by bifurcated C—(H,H)...O hydrogen bonds and a C—H...N hydrogen bond, forming layers parallel to the ab plane.

scholarly journals Crystal structure of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one

2015 ◽  
Vol 71 (1) ◽  
pp. o12-o13
Author(s):  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Habib Allah Shafie ◽  
Ömer Çelik
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Lactam Ring

In the title compound, C22H18N2O5, the central β-lactam ring (r.m.s. deviation = 0.002 Å) makes dihedral angles of 64.21 (14), 82.35 (12) and 20.66 (13)° with the phenyl ring and the nitro- and methoxybenzene rings, respectively. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming slabs lying parallel to (111). The slabs are linkedviaC—H...π interactions, forming a three-dimensional network.

scholarly journals Crystal structure of (E)-3-(3,4-dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

2015 ◽  
Vol 71 (5) ◽  
pp. o371-o372 ◽  
Author(s):  
K. S. Ezhilarasi ◽  
D. Reuben Jonathan ◽  
R. Vasanthi ◽  
B. K. Revathi ◽  
G. Usha
Keyword(s):  
Hydrogen Bond ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Carbonyl Groups ◽  
Naphthalene Ring ◽  
Bond Forming ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The molecular structure of the title compound, C21H18O4, consists of a 3,4-dimethoxyphenyl ring and a naphthalene ring system linkedviaa prop-2-en-1-one spacer. The molecule is almost planar, with a dihedral angle between the benzene ring and the naphthalene ring system of 2.68 (12)°. There is an intramolecular O—H...O hydrogen bond involving the adjacent hydroxy and carbonyl groups. The molecule has anEconformation about the C=C bond and the carbonyl group issynwith respect to the C=C bond. In the crystal, molecules are linked by bifurcated C—H...(O,O) hydrogen bonds, enclosing anR21(6) ring motif, and by a further C—H...O hydrogen bond, forming undulating sheets extending inb-andc-axis directions. There are π–π interactions between the sheets, involving inversion-related naphthalene and benzene rings [intercentroid distance = 3.7452 (17) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of (E)-2-({[2-(1,3-dioxan-2-yl)phenyl]imino}methyl)phenol

2015 ◽  
Vol 71 (5) ◽  
pp. o357-o358
Author(s):  
Zhengyi Li ◽  
Song Shi ◽  
Kun Zhou ◽  
Liang Chen ◽  
Xiaoqiang Sun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Condensation Reaction ◽  
Chair Conformation ◽  
Equatorial Position ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Compound C ◽  
Ring Motif

The title compound, C17H17NO3, prepared by the condensation reaction of 2-(1,3-dioxan-2-yl)aniline and salicylaldehyde, has anEconformation about the C=N bond. The six-membered O-heterocycle adopts a chair conformation, with the bond to the aromatic ring located at its equatorial position. The dihedral angle between the aromatic rings is 36.54 (9)°. There is an intramolecular N—H...O hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains along thea-axis direction. Within the chains, there are C—H...π interactions involving adjacent molecules.

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