scholarly journals Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives

2018 ◽  
Vol 74 (3) ◽  
pp. 380-384
Author(s):  
Luis F. B. Osorio ◽  
Samir A. Carvalho ◽  
Edson F. da Silva ◽  
Carlos A. M. Fraga ◽  
Solange M. S. V. Wardell ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Torsion Angles ◽  
Molecular Conformations ◽  
Π Stacking ◽  
Conformational Energy Calculations

The crystal structures of (E)-1-methyl-5-nitro-1H-imidazole-2-carbaldehydeO-benzyloxime, C12H12N4O3, (I), (E)-1-methyl-5-nitro-1H-imidazole-2-carbaldehydeO-(4-fluorobenzyl) oxime, C12H11FN4O3, (II), and (E)-1-methyl-5-nitro-1H-imidazole-2-carbaldehydeO-(4-bromobenzyl) oxime, C12H11BrN4O3, (III), are described. The dihedral angle between the ring systems in (I) is 49.66 (5)° and the linking Nm—C—C=N (m = methylated) bond shows ananticonformation [torsion angle = 175.00 (15)°]. Compounds (II) and (III) are isostructural [dihedral angle between the aromatic rings = 8.31 (5)° in (II) and 5.34 (15)° in (III)] and differ from (I) in showing a near-synconformation for the Nm—C—C=N linker [torsion angles for (II) and (III) = 17.64 (18) and 8.7 (5)°, respectively], which allows for the occurrence of a short intramolecular C—H...N contact. In the crystal of (I), C—H...N hydrogen bonds link the molecules into [010] chains, which are cross-linked by very weak C—H...O bonds into (100) sheets. Weak aromatic π–π stacking interactions occur between the sheets. The extended structures of (II) and (III) feature several C—H...N and C—H...O hydrogen bonds, which link the molecules into three-dimensional networks, which are consolidated by aromatic π–π stacking interactions. Conformational energy calculations and Hirshfeld fingerprint analyses for (I), (II) and (III) are presented and discussed.

scholarly journals Crystal structures ofN-(3-fluorobenzoyl)benzenesulfonamide andN-(3-fluorobenzoyl)-4-methylbenzenesulfonamide

2016 ◽  
Vol 72 (4) ◽  
pp. 428-431
Author(s):  
P. A. Suchetan ◽  
S. Naveen ◽  
N. K. Lokanath ◽  
H. N. Lakshmikantha ◽  
K. S. Srivishnu ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
One Dimensional ◽  
Π Interactions ◽  
Π Stacking ◽  
Benzene Rings

The crystal structures of twoN-(arylsulfonyl)arylamides, namelyN-(3-fluorobenzoyl)benzenesulfonamide, C13H10FNO3S, (I), andN-(3-fluorobenzoyl)-4-methylbenzenesulfonamide, C14H12FNO3S, (II), are described and compared with related structures. The dihedral angle between the benzene rings is 82.73 (10)° in (I) compared to 72.60 (12)° in (II). In the crystal of (I), the molecules are linked by C—H...O and C—H...π interactions, resulting in a three-dimensional grid-like architecture, while C—H...O interactions lead to one-dimensional ribbons in (II). The crystals of both (I) and (II) feature strong but non-structure-directing N—H...O hydrogen bonds withR22(8) ring motifs. The structure of (I) also features π–π stacking interactions.

scholarly journals (4-Aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)imino]azanium

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
A. Benosmane ◽  
D. A. Rouag ◽  
A. Mili ◽  
H. Merazig ◽  
M. A. Benaouida
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking

The crystal structure of the title compound, C16H13N3O3S, shows that the two independent zwitterions in the asymmetric unit are approximately planar. Intramolecular N—H...O hydrogen bonds occur and the aromatic rings have atransconfiguration with respect to the azo double bond. In the crystal, the molecules are linkedviaN—H...O hydrogen bonds and π–π stacking, forming a three-dimensional supramolecular network, the π–π stacking interactions between adjacent benzene and naphthalene rings having centroid-to-centroid distances of 3.764 (3) and 3.775 (3) Å.

scholarly journals Crystal structure of Dehydrodieugenol B methyl ether, a neolignan from Nectandra leucantha Nees and Mart (Lauraceae)

2018 ◽  
Vol 74 (4) ◽  
pp. 518-521
Author(s):  
Simone S. Grecco ◽  
Gerold Jerz ◽  
Joao Henrique G. Lago ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Methyl Ether ◽  
Title Compound ◽  
Side Chains ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Torsion Angles ◽  
Compound C

In the title compound, C21H24O4 (systematic name: 4,5′-diallyl-2,2′,3′-trimethoxydiphenyl ether), the aromatic rings lie almost perpendicular to each other [dihedral angle = 85.96 (2)°]. The allyl side chains show similar configurations, with Car—C—C=C (ar = aromatic) torsion angles of −123.62 (12) and −115.54 (12)°. A possible weak intramolecular C—H...O interaction is observed. In the crystal, molecules are connected by two C—H...O hydrogen bonds, forming undulating layers lying parallel to the bc plane. Weak C—H...π and π–π stacking interactions also occur.

scholarly journals N-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-N-propionylpropionamide

2014 ◽  
Vol 70 (2) ◽  
pp. o102-o102
Author(s):  
Nabil Idris ◽  
Ray J. Butcher ◽  
Oladapo Bakare
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Carbonyl Groups ◽  
Π Stacking ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Title Molecule ◽  
Imide Group

In the title molecule, C16H14ClNO4, the four essentially planar atoms of the imide group [r.m.s. deviation = 0.0286 (11) Å] form a dihedral angle of 77.36 (13)° with the naphthoquinone group [maximun deviation = 0.111 (2) Å for the carbonyl O atom in the naphthalene 1-position] and the two imide carbonyl groups are orientedantiwith respect to each other. In the crystal, molecules are connected by weak C—H...O hydrogen bonds, as well as π–π stacking interactions [centroid–centroid distance = 3.888 (3) Å], forming a three-dimensional network.

Hydrogen-bonded and π-interaction assembly in two 8-alkoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride salts

2013 ◽  
Vol 69 (4) ◽  
pp. 444-447
Author(s):  
E. Mesto ◽  
E. Quaranta
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Space Group ◽  
Π Stacking ◽  
Chloride Salts ◽  
Crystal Packings ◽  
Chloride Monohydrate ◽  
Hydrogen Bonded

The crystal structures of 8-phenoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride, C16H21N2O2+·Cl−, (I), and 8-methoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride monohydrate, C11H19N2O2+·Cl−·H2O, (II), recently reported by Carafa, Mesto & Quaranta [Eur. J. Org. Chem.(2011), pp. 2458–2465], are analysed and discussed with a focus on crystal interaction assembly. Both compounds crystallize in the space groupP21/c. The crystal packings are characterized by dimers linked through π–π stacking interactions and intermolecular nonclassical hydrogen bonds, respectively. Additional intermolecular C—H...Cl interactions [in (I) and (II)] and classical O—H...Cl hydrogen bonds [in (II)] are also evident and contribute to generating three-dimensional hydrogen-bonded networks.

scholarly journals tert-Butyl 3-amino-5-bromo-1H-indazole-1-carboxylate

IUCrData ◽  
2021 ◽  
Vol 6 (7) ◽  
Author(s):  
Aravazhi Amalan Thiruvalluvar ◽  
Raviraj Kusanur ◽  
Makuteswaran Sridharan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Tert Butyl ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C12H14BrN3O2, the pyrazole and benzene rings are nearly co-planar with a dihedral angle between the rings of 2.36 (5)°. In the crystal, inversion dimers linked by pairwise N—H...N hydrogen bonds generate R 2 2(8) loops. The dimers are linked into a three-dimensional network by weak aromatic π–π stacking interactions [centroid–centroid separation = 3.7394 (6) Å] and C—H...O and C—H...Br hydrogen bonds.

scholarly journals 1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethan-1-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2562-o2562 ◽  
Author(s):  
Sammer Yousuf ◽  
Sarosh Iqbal ◽  
Nida Ambreen ◽  
Khalid M. Khan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C15H14O4S, the dihedral angle between the benzene and phenyl rings is 88.74 (10)°. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.6092 (13)–3.8651 (13) Å].

scholarly journals Crystal structure of (3-carboxypropyl)triphenylphosphonium hexafluoridophosphate

2014 ◽  
Vol 70 (11) ◽  
pp. o1197-o1198
Author(s):  
Patrick C. Hillesheim ◽  
Kent A. Scipione ◽  
Sean L. Stokes
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Side Chain ◽  
Stacking Interactions ◽  
Torsion Angles ◽  
Π Stacking ◽  
Dimensional Network ◽  
Molecular Salt

In the title molecular salt, C22H22O2P+·PF6−, the side chain of the cation adopts ananti–gaucheconformation [P—C—C—C and C—C—C—C torsion angles = −179.11 (10) and −77.18 (16)°, respectively]. In the crystal, the cations are linked into carboxylic acid inversion dimers by pairs of O—H...O hydrogen bonds. Weak C—H...F and C—H...(F,F) hydrogen bonds connect the components into a three-dimensional network, but there are no aromatic π–π stacking interactions.

scholarly journals tert-Butyl 2-{[5-(4-cyanophenyl)pyridin-3-yl]sulfonyl}acetate

2014 ◽  
Vol 70 (4) ◽  
pp. o415-o415
Author(s):  
H. C. Devarajegowda ◽  
B. S. Palakshamurthy ◽  
K. E. Manojkumar ◽  
S. Sreenivasa
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Aromatic Rings ◽  
Tert Butyl ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network

In the title compound, C18H18N2O4S, the dihedral angle between the aromatic rings is 33.71 (9)° and an intramolecular C—H...O hydrogen bond closes anS(6) ring. In the crystal, molecules are linked by C—H...O and C—H...N hydrogen bonds to generate a three-dimensional network. A very weak aromatic π–π stacking interction is also observed [centroid–centroid separation = 3.9524 (10) Å].

scholarly journals 2-Chloro-N-(4-methoxybenzoyl)benzenesulfonamide

2014 ◽  
Vol 70 (2) ◽  
pp. o199-o199 ◽  
Author(s):  
S Sreenivasa ◽  
B. S. Palakshamurthy ◽  
K. J. Pampa ◽  
N. K. Lokanath ◽  
P. A. Suchetan
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking ◽  
Graph Set

In the title compound, C14H12ClNO4S, the dihedral angle between the aromatic rings is 82.07 (1)° and the dihedral angle between the planes defined by the S—N—C=O fragment and the sulfonyl benzene ring is 82.46 (3)°. In the crystal, the molecules are linked intoC(4) chains running along [001] by strong N—H...O hydrogen bonds. A C—H...O interaction reinforces the [001] chains: its graph-set symbol isC(7). The chains are cross-linked into (100) sheets by further C—H...O interactions asC(6) chains along [001]. The structure also features weak π–π stacking interactions [centroid–centroid distances = 3.577 (1) and 3.8016 (1) Å].

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