scholarly journals Crystal structure of ethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o206-o207 ◽  
Author(s):  
J. J. Novina ◽  
G. Vasuki ◽  
M. Suresh ◽  
M. Syed Ali Padusha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Boat Conformation ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean ◽  
Ring Motif

In the title compound, C17H22N2O6, the dihydropyrimidine ring adopts a flattened boat conformation. The dihedral angle between the benzene ring and the mean plane of the dihydropyrimidine ring is 75.25 (6)°. In the crystal, molecules are linkedviapairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif which are linked through N—H...O and weak C—H...O hydrogen bonds. These, together with π–π ring interactions [centroid–centroid distance = 3.7965 (10) Å], give an overall three-dimensional structure.

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 Crystal structure of 2-benzylamino-4-p-tolyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2015 ◽  
Vol 71 (2) ◽  
pp. 192-194
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Cyclopentane Ring ◽  
Ring Motif

The title compound, C23H21N3, comprises a 2-amino-3-cyanopyridine ring fused with a cyclopentane ring. The later adopts an envelope conformation with the central methylene C atom as the flap. The benzyl and andp-tolyl rings are inclined to one another by 56.18 (15)°, and to the pyridine ring by 81.87 (14) and 47.60 (11)°, respectively. In the crystal, molecules are linked by pairs of N—H...Nnitrilehydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by C—H...π and π–π interactions [centroid–centroid distance = 3.7211 (12) Å], forming a three-dimensional framework.

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 Crystal structure of ethyl 2′′,3-dioxo-7′,7a'-dihydro-1′H,3H,3′H-dispiro[benzo[b]thiophene-2,6′-pyrrolo[1,2-c]thiazole-5′,3′′-indoline]-7′-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o148-o149
Author(s):  
M. P. Savithri ◽  
M. Suresh ◽  
R. Raghunathan ◽  
R. Raja ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Thiazole Ring ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

In the title compound, C23H20N2O4S2, the central pyrrolidine ring adopts an envelope conformation with the spiro C atom, shared with the benzothiophene ring system, as the flap. The thiazole ring has a twisted conformation on the S—C bond, where the C atom is that closest to methine C atom. The mean planes of the benzothiophene and indoline ring systems are inclined to the mean plane of the central pyrrolidine ring by 82.75 (8) and 80.03 (8)°, respectively, and to each other by 61.49 (6)°. In the crystal, molecules are linkedviapairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linkedviaC—H...O and C—H...N hydrogen bonds, forming a three-dimensional structure. The ethoxycarbonyl group is disordered over two orientations, with an occupancy ratio of 0.717 (12):0.283 (12).

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 5,6-Bis(pyridin-2-yl)-2,3-dihydropyrazine

IUCrData ◽  
2016 ◽  
Vol 1 (9) ◽  
Author(s):  
Maciej Posel ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotational Symmetry ◽  
Three Dimensional ◽  
Boat Conformation ◽  
Π Interactions ◽  
Twofold Axis ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

The title compound, C14H12N4, has approximate twofold rotational symmetry. The pseudo-twofold axis bisects the C—C bonds of the dihydropyrazine ring, which has a screw–boat conformation. The two pyridine rings are inclined to the mean plane of the dihydropyrazine ring by 30.78 (11) and 39.37 (9)°, and to one another by 62.53 (10)°. The pyridine N atoms arecisto one another, with an N...N nonbonded distance of 3.101 (2) Å. In the crystal, molecules are linkedviaa pair of N—H...N hydrogen bonds, forming inversion dimers with anR22(6) ring motif. These units are linked by further N—H...H hydrogen bonds, forming layers parallel to (302). The layers are linked by C—H...π interactions, forming a three-dimensional framework.

scholarly journals Crystal structure of 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-N-(o-tolyl)acetamide

2015 ◽  
Vol 71 (10) ◽  
pp. o788-o789
Author(s):  
Dang-Dang Li ◽  
Xin-Wei Shi ◽  
Qiang-Qiang Lu ◽  
Sheng-Kun Li
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Compound C ◽  
Amide Derivative ◽  
Ring Motif

The title compound, C23H35NO2, is an amide derivative of the lactone (+)-sclareolide, and was synthesized from natural sclareol. In the molecular structure, the two six-membered rings (AandB) of the labdane skeleton aretrans-fused, and adopt chair conformations. There is an intramolecular N—H...O hydrogen bond present forming anS(7) ring motif. In the crystal, O—H...O hydrogen bonds link the molecules into helical chains propagating along theb-axis direction. The chains are linkedviaC—H...π interactions, forming a three-dimensional structure.

scholarly journals Crystal structure of (E)-2-[4-(4-hydroxyphenyl)butan-2-ylidene]hydrazine-1-carbothioamide

2015 ◽  
Vol 71 (1) ◽  
pp. o33-o34 ◽  
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Christian Landvogt ◽  
Bárbara Regina Santos Feitosa ◽  
Fillipe Vieira Rocha
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Maximum Deviation ◽  
Compound C ◽  
The Mean

The title compound, C11H15N3OS, is a thiosemicarbazone derivative of the raspberry ketone rheosmin [systematic name: 4-(4-hydroxyphenyl)butane-2-one]. The molecule deviates from planarity, with the bridging C—C—C=N torsion angle equal to −101.3 (2)°. The maximum deviation from the mean plane of the non-H atoms of the thiosemicarbazone fragment [C=N—N—C(= S)—N] is 0.085 (5) Å for the Schiff base N atom, and the dihedral angle between this mean plane and the aromatic ring is 50.31 (8)°. In the crystal, molecules are linked by N—H...O, N—H...S and O—H...S hydrogen bonds, forming a three-dimensional structure, with the molecules stacked along [011].

scholarly journals Crystal structure of 5-chloro-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran

2015 ◽  
Vol 71 (8) ◽  
pp. o621-o622
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Halogen Bonds ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean

In the title compound, C15H10ClFO2S, the dihedral angle between the mean planes of the benzofuran ring [r.m.s. deviation = 0.007 (1) Å] and the 2-fluorophenyl ring is 32.53 (5)°. In the crystal, molecules related by inversion are paired into dimersviatwo different C—H...O hydrogen bonds. Further, Cl...O halogen bonds [3.114 (1) Å], and F...π [F-to-furan-centroid distance = 3.109 (1) Å] and S...F [3.1984 (9) Å] interactions link these into a three-dimensional network.

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