scholarly journals Crystal structures of methyl (E)-3-(2-chlorophenyl)-2-({2-[(E)-2-nitrovinyl]phenoxy}methyl)acrylate and methyl (E)-2-({4-chloro-2-[(E)-2-nitrovinyl]phenoxy}methyl)-3-(2-chlorophenyl)acrylate

2016 ◽  
Vol 72 (2) ◽  
pp. 261-265
Author(s):  
G. Vimala ◽  
N. Poomathi ◽  
P. T. Perumal ◽  
A. SubbiahPandi
Keyword(s):  
Hydrogen Bonds ◽  
Methyl Acrylate ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Maximum Deviation ◽  
Monoclinic Space Group ◽  
Aromatic Rings ◽  
Compound I ◽  
Three Dimensional Structure ◽  
Π Interactions

The title compounds, C19H16ClNO5, (I), and C19H15Cl2NO5, (II), both crystallize in the monoclinic space groupP21/n. They differ essentially in the orientation of the methyl acetate group, with the C=O bond directed towards the NO2group in (I) but away from it in (II). In compound (I), the mean plane of the methyl acrylate unit is planar, with a maximum deviation of 0.0044 (2) Å for the methyl C atom, while in (II) this deviation is 0.0147 Å. The interplanar angles between the two aromatic rings are 74.87 (9) and 75.65 (2)° for compounds (I) and (II), respectively. In both compounds, the methyl acrylate and nitrovinyl groups each adopt anEconformation about the C=C bond. In the crystal of (I), molecules are linked by C—H...O hydrogen bonds forming chains along thebaxis. The chains are linkedviaC—H...Cl hydrogen bonds, forming sheets parallel to theabplane. The sheets are linkedviaC—H...π interactions, forming a three-dimensional structure. In the crystal of (II), molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with anR22(30) ring motif. The dimers are linkedviaC—H...O hydrogen bonds, forming sheets parallel to theacplane and enclosingR44(28) ring motifs. The sheets are linkedviaparallel slipped π–π interactions (intercentroid distances are bothca3.86 Å), forming a three-dimensional structure.

scholarly journals Crystal structures ofN-(pyridin-2-ylmethyl)pyrazine-2-carboxamide (monoclinic polymorph) andN-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

2014 ◽  
Vol 70 (7) ◽  
pp. 18-22 ◽  
Author(s):  
Dilovan S. Cati ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Room Temperature ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Monoclinic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Centroid Distance

The title compounds, C11H10N4O (HL1) and C11H10N4O (HL2), are pyridine 2-ylmethyl and 4-ylmethyl derivatives, respectively, of pyrazine-2-carboxamide. HL1 was measured at 153 K and crystallized in the monoclinic space groupP21/cwithZ= 4. There has been a report of the same structure measured at room temperature but assumed to crystallize in the triclinic space groupP-1 withZ= 4 [Sasanet al.(2008).Monatsh. Chem.139, 773–780]. In HL1, the pyridine ring is inclined to the pyrazine ring by 61.34 (6)°, while in HL2 this dihedral angle is 84.33 (12)°. In both molecules, there is a short N—H...N interaction involving the pyrazine carboxamide unit. In the crystal of HL1, molecules are linked by N—H...N hydrogen bonds, forming inversion dimers with anR22(10) ring motif. The dimers are linkedviabifurcated-acceptor C—H...O hydrogen bonds, forming sheets lying parallel to (102). The sheets are linkedviaC—H...N hydrogen bonds, forming a three-dimensional structure. In the crystal of HL2, molecules are linked by N—H...N and C—H...N hydrogen bonds to form chains propagating along [010]. The chains are linkedviaC—H...O hydrogen bonds, forming sheets lying parallel to (100). Within the sheets there are π–π interactions involving neighbouring pyrazine rings [inter-centroid distance = 3.711 (15) Å]. Adjacent sheets are linkedviaparallel slipped π–π interactions involving inversion-related pyridine rings [inter-centroid distance = 3.6395 (17) Å], forming a three-dimensional structure.

scholarly journals 3-Hydroxy-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one:cisisomer

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
Mohammed Rida ◽  
Youness El Bakri ◽  
Mohamadou Lamine Doumbia ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Boat Conformation ◽  
Aromatic Rings ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Twist Boat

In the title compound, C15H14N2O2, the seven-membered benzodiazepine ring adopts a twist-boat conformation and the two aromatic rings are inclined to one another by 81.06 (15)°. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains propagating along the [10-1] direction. The chains are linked by C—H...O hydrogen bonds, forming sheets parallel to theacplane. Within the sheets, there are N—H...π interactions present, and C—H...π interactions link the sheets to form 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 4-(Pyrimidin-2-yl)piperazin-1-ium (E)-3-carboxyprop-2-enoate

2014 ◽  
Vol 70 (6) ◽  
pp. o702-o703 ◽  
Author(s):  
Thammarse S. Yamuna ◽  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
H. S. Yathirajan
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Intermolecular Hydrogen Bond ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance

In the cation of the title salt, C8H13N4+·C4H3O4−, the piperazinium ring adopts a slightly distorteded chair conformation. In the crystal, a single strong O—H...O intermolecular hydrogen bond links the anions, forming chains along thec-axis direction. The chains of anions are linked by the cations,viaN—H...O hydrogen bonds, forming sheets parallel to (100). These layers are linked by weak C—H...O hydrogen bonds, forming a three-dimensional structure. In addition, there are weak π–π interactions [centroid–centroid distance = 3.820 (9) Å] present involving inversion-related pyrimidine rings.

scholarly journals Crystal structures ofN2,N3,N5,N6-tetrakis(pyridin-2-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide andN2,N3,N5,N6-tetrakis(pyridin-4-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide

2017 ◽  
Vol 73 (2) ◽  
pp. 300-305
Author(s):  
Dilovan S. Cati ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Monoclinic Space Group ◽  
Compound I ◽  
Acta Cryst ◽  
Pyrazine Ring ◽  
Bond Forming ◽  
Compound Ii

The title compounds, C32H28N10O4· unknown solvent, (I), and C32H28N10O4, (II), are pyrazine-2,3,5,6-tetracarboxamide derivatives. In (I), the substituents are (pyridin-2-ylmethyl)carboxamide, while in (II), the substituents are (pyridin-4-ylmethyl)carboxamide. Both compounds crystallize in the monoclinic space groupP21/n, withZ′ = 1 for (I), andZ′ = 0.5 for (II). The whole molecule of (II) is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I), the four pyridine rings are inclined to the pyrazine ring by 83.9 (2), 82.16 (18), 82.73 (19) and 17.65 (19)°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intramolecular C—H...O hydrogen bond. In compound (II), the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3) and 81.71 (10)°. There are two symmetrical intramolecular C—H...O hydrogen bonds present in (II). In the crystal of (I), molecules are linked by N—H...O and N—H...N hydrogen bonds, forming layers parallel to (10-1). The layers are linked by C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II), molecules are linked by N—H...N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N—H...N hydrogen bond, forming layers parallel to the (101) plane, which are in turn linked by C—H...O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I), a region of disordered electron density was treated with the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18]. Their contribution was not taken into account during refinement. In compound (II), one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car—Car—Npyatoms is 0.58 (3):0.42 (3).

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 Methyl (1-benzamido-2-methoxy-2-oxoethyl)tryptophanate

IUCrData ◽  
2017 ◽  
Vol 2 (10) ◽  
Author(s):  
Oumaima Karai ◽  
Younas Aouine ◽  
Hassane Faraj ◽  
Anouar Alami ◽  
Abdelilah El Hallaoui ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Indole Ring ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Title Molecule

The title molecule, C22H23N3O2, is U-shaped, with a dihedral angle of 80.76 (9)° between the indole ring system and the phenyl ring. In the crystal, N—H...O hydrogen bonds combine with N—H...π and C—H...π interactions to generate a three-dimensional structure.

scholarly journals 3,5-Diamino-4H-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Sanae Lahmidi ◽  
El Mokhtar Essassi ◽  
Mohammed Benchidmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Salt Hydrate ◽  
Π Interactions ◽  
Benzene Rings ◽  
The Mean

The crystal of the title salt hydrate, C2H6N5+·C7H4NO4−·2H2O, is built up from a 3,5-diamino-4H-1,2,4-triazol-1-ium cation linked to a 4-nitrobenzoate anion and to two water molecules through strong hydrogen bonds. The triazolyl ring is virtually planar, with the maximum deviation from the mean plane being 0.003 (1) Å. Small twists are noted in the anion with the dihedral angles between the ring and carboxylate and nitro groups being 7.82 (13) and 9.10 (15)°, respectively. In the crystal, molecules are linked by N—H...O, N—H...N, O—H...O and C—H...O interactions, forming layers parallel to (-101). The sheets are linked by O—H...O hydrogen bonds and π–π interactions between triazole and benzene rings [inter-centroid separation = 3.4967 (8) Å] to form a three-dimensional structure.

scholarly journals 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1H-isochromen-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

In the title compound, C23H18O5, the two methoxy-substituted benzene rings are inclined to one another by 67.0 (2)° and to the mean plane of the 1H-isochromene ring system by 67.21 (16) and 27.61 (17)°. There is an intramolecular C—H...π interaction present involving the two 4-methoxyphenyl rings. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming chains propagating along the [301] direction. The chains are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals 1-(Furan-2-yl)-2-(2H-indazol-2-yl)ethanone

2014 ◽  
Vol 70 (4) ◽  
pp. o505-o505 ◽  
Author(s):  
Özden Özel Güven ◽  
Gökhan Türk ◽  
Philip D. F. Adler ◽  
Simon J. Coles ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The asymmetric unit of the title compound, C13H10N2O2, contains two crystallographically independent molecules (AandB). The indazole ring systems are approximately planar [maximum deviations = 0.0037 (15) and −0.0198 (15) Å], and their mean planes are oriented at 80.10 (5) and 65.97 (4)° with respect to the furan rings in moleculesAandB, respectively. In the crystal, pairs of C—H...N hydrogen bonds link theBmolecules, forming inversion dimers. These dimers are bridged by theAmoleculesviaC—H...O hydrogen bonds, forming sheets parallel to (011). There are also C—H...π interactions present, and π–π interactions between neighbouring furan and the indazole rings [centroid–centroid distance = 3.8708 (9) Å] of inversion-related molecules, forming a three-dimensional structure.

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