scholarly journals Crystal structure of 2-[2-(benzyloxy)benzylidene]malononitrile

2015 ◽  
Vol 71 (8) ◽  
pp. o560-o561
Author(s):  
Sammer Yousuf ◽  
Huma Bano ◽  
Munira Taj Muhammad ◽  
Khalid Mohammed Khan
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Torsion Angle ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Π Stacking ◽  
Benzene Rings ◽  
Benzylidene Malononitrile

In the title benzylidenemalononitrile derivative, C17H12N2O, the dihedral angles between the central benzene ring and the Y-shaped C=C(CN)2group (r.m.s. deviation = 0.006 Å) and the terminal benzene ring are 12.72 (8) and 37.60 (11)°, respectively. The Car—O—Csp3—Cartorsion angle is −174.52 (13)° and the major twist between the aromatic rings occurs about the Csp3—Carbond. Weak aromatic π–π stacking [centroid–centroid separation = 3.7784 (13) Å; slippage = 1.21 Å] between inversion-related pairs of the central benzene rings is observed in the crystal.

scholarly journals Crystal structures of 4-chlorophenylN-(3,5-dinitrophenyl)carbamate and phenylN-(3,5-dinitrophenyl)carbamate

2015 ◽  
Vol 71 (7) ◽  
pp. 744-747
Author(s):  
Rajamani Raja ◽  
Subramaniyan Sathiyaraj ◽  
B. Mohamad Ali ◽  
A. Sultan Nasar
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Carbamate Group

The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C—N—C—O torsion angle of −170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, molecules are linkedviaN—H...O hydrogen bonds, forming chains propagating along [010]. In (I), C—H...O hydrogen bonds also link molecules within the chains. The crystal packing in (I) also features a very weak π–π interaction [centroid–centroid distance = 3.7519 (9) Å].

scholarly journals Crystal structure of (3E)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut-3-en-2-one

2014 ◽  
Vol 70 (9) ◽  
pp. o1051-o1052 ◽  
Author(s):  
Ignez Caracelli ◽  
Stella H. Maganhi ◽  
Paulo J. S. Moran ◽  
Bruno R. S. de Paula ◽  
Felix N. Delling ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Nitro Group ◽  
Benzene Ring ◽  
Torsion Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Aromatic Rings ◽  
Compound C ◽  
The One

In the title compound, C17H14N2O6, the conformation about the C=C double bond [1.345 (2) Å] isE, with the ketone moiety almost coplanar [C—C—C—C torsion angle = 9.5 (2)°] along with the phenyl ring [C—C—C—C = 5.9 (2)°]. The aromatic rings are almost perpendicular to each other [dihedral angle = 86.66 (7)°]. The 4-nitro moiety is approximately coplanar with the benzene ring to which it is attached [O—N—C—C = 4.2 (2)°], whereas the one in theorthoposition is twisted [O—N—C—C = 138.28 (13)°]. The molecules associateviaC—H...O interactions, involving both O atoms from the 2-nitro group, to form a helical supramolecular chain along [010]. Nitro–nitro N...O interactions [2.8461 (19) Å] connect the chains into layers that stack along [001].

scholarly journals Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate

2015 ◽  
Vol 71 (5) ◽  
pp. o270-o271 ◽  
Author(s):  
J. Mohana ◽  
M. Divya Bharathi ◽  
G. Ahila ◽  
G. Chakkaravarthi ◽  
G. Anbalagan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Carboxy Group ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Π Stacking ◽  
Dimensional Network ◽  
Molecular Salt

In the anion of the title hydrated molecular salt, C9H8N+·C8H4NO6−·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carboxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O—H...O and N—H...O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C—H...N and C—H...O interactions as well as aromatic π–π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9)Å] interactions, resulting in a three-dimensional network.

scholarly journals 4-[5-(Furan-2-yl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide

2012 ◽  
Vol 68 (4) ◽  
pp. o1168-o1169
Author(s):  
Abdullah M. Asiri ◽  
Hassan M. Faidallah ◽  
Khalid A. Alamry ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bond ◽  
Benzene Ring ◽  
Torsion Angle ◽  
Title Compound ◽  
Furan Ring ◽  
Pyrazole Ring ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C14H10F3N3O3S, there are significant twists in the molecule, as seen in the values of the dihedral angles between the pyrazole ring and each of the furan [31.1 (2)°] and benzene rings [55.58 (10)°]. The amino N atom occupies a position almost normal to the benzene ring [N—S—Car—Car(ar = aromatic) torsion angle = 83.70 (19)°]. One amino H atom forms a hydrogen bond to the tricoordinate pyrazole N atom and the other interacts with a sulfonamide O atom, forming a supramolecular chain along [010]. The chains are consolidated into a supramolecular layersviaC—H...O interactions involving the second sulfonamide O atom; layers stack along [10-1]. The furan ring was found to be disordered over two diagonally opposite orientations of equal occupancy.

scholarly journals Crystal structure of 5-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one

2015 ◽  
Vol 71 (1) ◽  
pp. 16-18
Author(s):  
S. Sathya ◽  
D. Reuben Jonathan ◽  
J. Sidharthan ◽  
R. Vasanthi ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C27H26O3, crystallized with two independent molecules (AandB) in the asymmetric unit. In moleculeA, the plane of the central benzene ring forms dihedral angles of 75.78 (14) and 52.75 (16)° with that of the terminal benzene rings, and the dihedral angle between the planes of the terminal benzene rings is 51.49 (17)°. The corresponding values for moleculeBare 75.18 (14), 58.11 (16) and 47.91 (16)°, respectively. The cyclohexene ring adopts an envelope conformation in both molecules, with the C atom to which is attached the central benzene ring as the flap. The crystal packing, is stabilized by C—H...π interactions.

scholarly journals catena-Poly[[aquabis(4-formylbenzoato-κ2O1,O1′)cadmium]-μ-pyrazine-κ2N:N′]

2014 ◽  
Vol 70 (2) ◽  
pp. m37-m38 ◽  
Author(s):  
Fatih Çelik ◽  
Nefise Dilek ◽  
Nagihan Çaylak Delibaş ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Carboxylate Group ◽  
Bidentate Ligands ◽  
Dimensional Network ◽  
Polymeric Chains ◽  
Benzene Rings

The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)]n, contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79 (2):0.21 (2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7 (8)°. In the disordered FB anion, the corresponding angles are 15.6 (10) and 11.4 (11)° for ringsBandB′, respectively. Benzene ringsAandBare oriented at a dihedral angle of 24.2 (7),AandB′ at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene ringsA,BandB′. The pyrazine ligands bridge the CdIIcations, forming polymeric chains running along theb-axis direction. In the crystal, O—Hwater... Ocarboxylatehydrogen bonds link adjacent chains into layers parallel to thebcplane. These layers are linkedviaC—Hpyrazine... Oformylhydrogen bonds, forming a three-dimensional network. π–π interactions [centroid–centroid distances = 3.870 (11)–3.951 (5) Å] further stabilize the crystal structure. There is also a weak C—H...π interaction present.

scholarly journals [2,6-Bis(biphenyl-4-yl)-4-hydroxy-4-(pyridin-2-yl)cyclohexane-1,3-diyl]bis[(pyridin-2-yl)methanone]–butan-2-one (1/1)

2012 ◽  
Vol 68 (6) ◽  
pp. o1633-o1634 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Chin Wei Ooi ◽  
S. Samshuddin ◽  
B. Narayana ◽  
B. K. Sarojini
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Chair Conformation ◽  
Cyclohexane Ring ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Π Stacking ◽  
Benzene Rings ◽  
A Chain

In the title solvate, C47H37N3O3·C4H8O, the cyclohexane ring adopts a chair conformation and the plane through its near coplanar atoms forms dihedral angles of 82.58 (7), 89.27 (7), 60.30 (8), 54.54 (7) and 72.03 (7)°, respectively, with the three pyridine rings and the two attached benzene rings. The rings of the biphenyl units are twisted from each other, making dihedral angles of 35.27 (7) and 45.41 (7)°. All the rings are in equatorial orientations in the cyclohexane ring, except for the C=O-bonded pyridine ring in position 1, which is axial. Intramolecular O—H...N and C—H...O hydrogen bonds form one S(5) and three S(6) ring motifs. In the crystal, molecules are linked via C—H...O hydrogen bonds into a chain along the c axis. The crystal structure also features weak C—H...π interactions and aromatic π–π stacking [centroid–centroid distances = 3.5856 (10) and 3.7090 (9) Å].

scholarly journals 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione

2012 ◽  
Vol 68 (6) ◽  
pp. o1674-o1674 ◽  
Author(s):  
Xin Wu ◽  
Cai-Xia Yuan ◽  
Ling Ma ◽  
Kai-Lu Zhai ◽  
Miao-Li Zhu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C12H13BrN4OS, contains two independent molecules in which the dihedral angles between the triazole and benzene rings are 2.9 (3) and 7.5 (3)°. The thione group is of the form R 2C=S. An intramolecular O—H...N hydrogen bond occurs in each molecule. The crystal structure features weak N—H...S interactions and π–π stacking of the benzene rings [centroid–centroid distance = 3.667 (3) Å].

scholarly journals N,N′-[1,3-Phenylenebis(methylene)]di-p-toluenesulfonamide

2012 ◽  
Vol 68 (4) ◽  
pp. o950-o950 ◽  
Author(s):  
Ejaz ◽  
Islam Ullah Khan ◽  
William T. A. Harrison ◽  
Rukhsana Anjum
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Torsion Angles ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

In the title compound, C22H24N2O4S2, the dihedral angles between the central benzene ring and the pendant rings are 66.96 (13) and 69.37 (13)°. The torsion angles for the C—N—S—C fragments are −68.5 (3) and −72.6 (3)°. In the crystal, molecules are linked by N—H...O hydrogen bonds to generate infinite (001) sheets containingR44(28) loops. A weak aromatic π–π stacking contact between one of the terminal benzene rings and its inversion-related partner is also observed [centroid-to-centroid separation = 3.796 (2) Å and slippage = 1.581 Å], as are two possible C—H...π contacts.

scholarly journals (E)-2-[(3,5-Di-tert-butyl-2-hydroxybenzylidene)amino]benzonitrile

2009 ◽  
Vol 65 (6) ◽  
pp. o1416-o1416 ◽  
Author(s):  
Jian-Cheng Zhou ◽  
Nai-Xu Li ◽  
Chuan-Ming Zhang ◽  
Zheng-Yun Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Tert Butyl ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H26N2O, contains three crystallographically independent molecules, in which the aromatic rings are oriented at dihedral angles of 21.74 (5), 27.59 (5) and 27.87 (5)°. Intramolecular O—H...N hydrogen bonds result in the formation of planar six-membered rings, and these are nearly coplanar with the adjacent rings. In the crystal structure, π–π contacts between the benzene rings [centroid–centroid distances = 3.989 (2), 3.802 (1) and 3.882 (1) Å] may stabilize the structure.

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