scholarly journals (1E,4E)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one

2014 ◽  
Vol 70 (5) ◽  
pp. o589-o590 ◽  
Author(s):  
Pumsak Ruanwas ◽  
Suchada Chantrapromma ◽  
Hazem A. Ghabbour ◽  
Hoong-Kun Fun
Keyword(s):  
Dihedral Angle ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Π Interactions ◽  
Benzene Rings ◽  
Independent Molecules

There are two crystallograpically independent molecules in the asymmetric unit of the title bischalcone derivative, C25H32N2O. Both molecules are twisted with a dihedral angle between the two substituted benzene rings of 11.19 (16)° in one molecule and 14.40 (15)° in the other. The central penta-1,4-dien-3-one fragments make dihedral angles of 8.49 (17) and 4.26 (17)° with the two adjacent benzene rings in one molecule, whereas the corresponding values are 8.42 (16) and 6.18 (16)° in the other. In the crystal, molecules are arranged into chains along thec-axis direction. Adjacent chains are inter-linked by weak intermolecular C—H...O interactions. The crystal is further stabilized by C—H...π interactions.

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 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole

2012 ◽  
Vol 68 (8) ◽  
pp. o2427-o2428
Author(s):  
Ebtehal S. Al-Abdullah ◽  
Ali A. El-Emam ◽  
Hazem A. Ghabbour ◽  
Suchada Chantrapromma ◽  
Hoong-Kun Fun
Keyword(s):  
Site Occupancy ◽  
Minor Component ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
A Chain

In the asymmetric unit of the title adamantyl derivative, C20H25N3S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered molecule, whereas the corresponding angle is 51.53 (16)° in the other molecule. In the crystal, molecules are linked into a chain along theaaxis by a weak C—H...N interaction. Weak C—H...π interactions are also observed.

scholarly journals 1,4-Bis(4-methoxyphenyl)naphthalene

IUCrData ◽  
2020 ◽  
Vol 5 (2) ◽  
Author(s):  
R. Manickam ◽  
G. Jagadeesan ◽  
J. Karunakaran ◽  
G. Srinivasan
Keyword(s):  
Ring System ◽  
Molecular Packing ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Naphthalene Ring ◽  
Naphthalene Derivative ◽  
Π Interactions ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Supramolecular Chains

The title naphthalene derivative, C24H20O2, features 4-methyoxy-substituted benzene rings in the 1 and 4 positions of the naphthalene ring system. There are two crystallographically independent molecules (A and B) in asymmetric unit. The independent molecules have very similar conformations in which the naphthalene ring systems are only slightly bent, exhibiting dihedral angles between the constituent benzene rings of 3.76 (15) and 3.39 (15)° for A and B, respectively. The pendent 4-methyoxybenzene rings are splayed out of the plane through the naphthalene ring system to which they are connected [range of dihedral angles = 59.63 (13) to 67.09 (13)°]. In the crystal, the molecular packing is consolidated by intermolecular C—H...π interactions, leading to supramolecular chains along the b axis. The chains assemble without directional interactions between them.

scholarly journals Crystal structure of (E)-2-[(2-bromopyridin-3-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1(2H)-one and 3-[(E)-(6-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene)methyl]pyridin-2(1H)-one

2016 ◽  
Vol 72 (7) ◽  
pp. 955-958 ◽  
Author(s):  
Sarah K. Zingales ◽  
Morgan E. Moore ◽  
Andrew D. Goetz ◽  
Clifford W. Padgett
Keyword(s):  
Crystal Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound I ◽  
Air Exposure ◽  
Π Interactions ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Compound Ii ◽  
Short Contacts

The title compounds C17H14BrNO2, (I), and C17H15NO3, (II), were obtained from the reaction of 6-methoxy-3,4-dihydro-2H-naphthalen-1-one and 2-bromonicotinaldehyde in ethanol. Compound (I) was the expected product and compound (II) was the oxidation product from air exposure. In the crystal structure of compound (I), there are no short contacts or hydrogen bonds. The structure does display π–π interactions between adjacent benzene rings and adjacent pyridyl rings. Compound (II) contains two independent molecules,AandB, in the asymmetric unit; both are non-planar, the dihedral angles between the methoxybenzene and 1H-pyridin-2-one mean planes being 35.07 (9)° inAand 35.28 (9)°inB. In each molecule, the 1H-pyridin-2-one unit participates in intermolecular N—H...O hydrogen bonding to another molecule of the same type (AtoAorBtoB). The structure also displays π–π interactions between the pyridyl and the benzene rings of non-equivalent molecules (viz.,AtoBandBtoA).

scholarly journals Crystal structure of 1,4-diethoxy-9,10-anthraquinone

2015 ◽  
Vol 71 (7) ◽  
pp. o504-o505 ◽  
Author(s):  
Chitoshi Kitamura ◽  
Sining Li ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Katsuhiko Ono ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Interplanar Distance ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C18H16O4, contains two crystallographically independent molecules. The anthraquinone ring systems are slightly bent with dihedral angles of 2.33 (8) and 13.31 (9)° between the two terminal benzene rings. In the crystal, the two independent molecules adopt slipped-parallel π-overlap with an average interplanar distance of 3.45 Å, forming a dimer; the centroid–centroid distances of the π–π interactions are 3.6659 (15)–3.8987 (15) Å. The molecules are also linked by C—H...O interactions, forming a tape structure along thea-axis direction. The crystal packing is characterized by a dimer-herringbone pattern.

scholarly journals N-(1-Allyl-1H-indazol-5-yl)-4-methylbenzenesulfonamide

2013 ◽  
Vol 69 (12) ◽  
pp. o1847-o1847
Author(s):  
Hakima Chicha ◽  
El Mostapha Rakib ◽  
Hafid Abderrafia ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Dihedral Angle ◽  
Three Dimensional ◽  
Ring System ◽  
Membered Ring ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H17N3O2S, contains two independent molecules linked by an N—H...O hydrogen bond. The molecules show different conformations. In the first molecule, the fused five- and six-membered ring system is almost perpendicular to the plane through the atoms forming the allyl group, as indicated by the dihedral angle of 85.1 (4)°. The dihedral angle with the methylbenzenesulfonamide group is 78.8 (1)°. On the other hand, in the second molecule, the dihedral angles between the indazole plane and the allyl and methylbenzenesulfonamide groups are 80.3 (3) and 41.5 (1)°, respectively. In the crystal, molecules are further linked by N—H...N and C—H...O hydrogen bonds, forming a three-dimensional network.

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 Ethyl 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

2009 ◽  
Vol 65 (6) ◽  
pp. o1235-o1235
Author(s):  
Hoong-Kun Fun ◽  
Samuel Robinson Jebas ◽  
K. S. Girish ◽  
Balakrishna Kalluraya
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Envelope Conformation ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

In the title compound, C22H21ClO4, the cyclohex-3-ene unit adopts an envelope conformation in both independent molecules comprising the asymmetric unit. The two benzene rings are inclined to each other at a dihedral angle of 82.03 (5)° [86.37 (5)°]. In the crystal, the molecules interactviaC—H...O, C—H...Cl and C—H...π interactions.

scholarly journals 4-[(1-Benzyl-1,2,3-triazol-5-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

2014 ◽  
Vol 70 (3) ◽  
pp. o363-o364
Author(s):  
Nada Kheira Sebbar ◽  
Mohammed El Fal ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Triazole Ring ◽  
The Other ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Similar Conformation ◽  
Membered Heterocycle

The asymmetric unit of the title compound, C18H16N4OS, contains two independent molecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation in both molecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one molecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, molecules are linked by C—H...N and C—H...O hydrogen bonds into chains parallel to thea-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).

scholarly journals Crystal structures of isomeric 4-bromo-N-[(2-nitrophenyl)sulfonyl]benzamide and 4-bromo-N-[(4-nitrophenyl)sulfonyl]benzamide

2017 ◽  
Vol 73 (3) ◽  
pp. 314-317
Author(s):  
S. Naveen ◽  
A. G. Sudha ◽  
E. Suresha ◽  
N. K. Lokanath ◽  
P. A. Suchetan ◽  
...  
Keyword(s):  
Benzoic Acid ◽  
Crystal Structures ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Molecular Formula ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Benzene Rings ◽  
Independent Molecules

The syntheses and crystal structures of the isomeric 4-bromo-N-[(2-nitrophenyl)sulfonyl]benzamide, (I), and 4-bromo-N-[(4-nitrophenyl)sulfonyl]benzamide, (II), are described (molecular formula = C13H9BrN2O5S in each case). The asymmetric unit of (I) contains two independent molecules [(IA) and (IB)], while that of (II) contains one molecule. The benzoic acid aromatic ring of molecule (IA) is disordered due to rotation about the Car—C(=O) bond over two orientations in a 0.525 (9):0.475 (9) ratio. The dihedral angle between the benzene rings is 85.9 (3)° in (IA) and 65.22 (19)° in (IB), while in (II), the corresponding value is 56.7 (7)°. In the crystals of (I) and (II), N—H...O, C—H...O and C—H...π interactions generate three-dimensional networks.

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