scholarly journals 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis

2017 ◽  
Vol 73 (11) ◽  
pp. 1716-1720 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Sofia Dallasta Pedroso ◽  
Lucas Sousa Madureira ◽  
Márcio Weber Paixão ◽  
Akbar Ali ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Aromatic Rings ◽  
Compound C ◽  
Centroid Distance ◽  
Hirshfeld Analysis ◽  
Intermolecular Contacts

The molecule in the title compound, C15H12N4O2, has a twistedL-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C—C—N—O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methylene-C—H...O(nitro), methylene-C—H...π(phenyl), phenyl-C—H...π(triazolyl) and nitro-O...π(nitrobenzene) interactions, along with weak π(triazolyl)–π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified intermolecular contacts has been verified by an analysis of the calculated Hirshfeld surface.

scholarly journals 2-[(4-Chlorophenyl)selanyl]-3,4-dihydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis

2017 ◽  
Vol 73 (6) ◽  
pp. 918-924 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Karinne E. Prado ◽  
Luccas L. Name ◽  
Rodrigo Cella ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Organoselenium Compound ◽  
Compound C ◽  
Centroid Distance ◽  
Hirshfeld Analysis

The title organoselenium compound, C19H13ClO3Se {systematic name: 2-[(4-chlorophenyl)selanyl]-2H,3H,4H,5H,6H-naphtho[1,2-b]pyran-5,6-dione}, has the substituted 2-pyranyl ring in a half-chair conformation with the methylene-C atom bound to the methine-C atom being the flap atom. The dihedral angle between the two aromatic regions of the molecule is 9.96 (9)° and indicates a step-like conformation. An intramolecular Se...O interaction of 2.8122 (13) Å is noted. In the crystal, π–π contacts between naphthyl rings [inter-centroid distance = 3.7213 (12) Å] and between naphthyl and chlorobenzene rings [inter-centroid distance = 3.7715 (13) Å], along with C—Cl...π(chlorobenzene) contacts, lead to supramolecular layers parallel to theabplane, which are connected into a three-dimensional architectureviamethylene-C—H...O(carbonyl) interactions. The contributions of these and other weak contacts to the Hirshfeld surface is described.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

2017 ◽  
Vol 73 (2) ◽  
pp. 173-176 ◽  
Author(s):  
Rawia Imane Bahoussi ◽  
Ahmed Djafri ◽  
Abdelkader Chouaih ◽  
Ayada Djafri ◽  
Fodil Hamzaoui
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Quinoline Ring ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

In the title compound, C18H20N4O3S, the 1,2,4-triazole ring is twisted with respect to the mean plane of quinoline moiety at 65.24 (4)°. In the crystal, molecules are linked by weak C—H...O and C—H...N hydrogen bonds, forming the three-dimensional supramolecular packing. π–π stacking between the quinoline ring systems of neighbouring molecules is also observed, the centroid-to-centroid distance being 3.6169 (6) Å. Hirshfeld surface (HS) analyses were performed.

scholarly journals Crystal structure of (3E)-3-[(4-nitrophenoxy)methyl]-4-phenylbut-3-en-2-one

2014 ◽  
Vol 70 (9) ◽  
pp. o1020-o1021 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Stella H. Maganhi ◽  
Paulo J. S. Moran ◽  
Bruno R. S. de Paula ◽  
Paulo R. Nucci ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Torsion Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Phenyl Group ◽  
Aromatic Rings ◽  
Compound C ◽  
Centroid Distance ◽  
Phenyl Rings

In the title compound, C17H15NO4, the conformation about the C=C double bond [1.348 (2) Å] isEwith the ketone group almost co-planar [C—C—C—C torsion angle = 7.2 (2)°] but the phenyl group twisted away [C—C—C—C = 160.93 (17)°]. The terminal aromatic rings are almost perpendicular to each other [dihedral angle = 81.61 (9)°] giving the molecule an overall U-shape. The crystal packing feature benzene-C—H...O(ketone) contacts that lead to supramolecular helical chains along thebaxis. These are connected by π–π interactions between benzene and phenyl rings [inter-centroid distance = 3.6648 (14) Å], resulting in the formation of a supramolecular layer in thebcplane.

scholarly journals (1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis

2018 ◽  
Vol 74 (3) ◽  
pp. 414-418
Author(s):  
Julio Zukerman-Schpector ◽  
Monica Soto-Monsalve ◽  
Regina H. De Almeida Santos ◽  
Angelo H. L. Machado ◽  
Carlos Roque D. Correia ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Axis Direction ◽  
Compound C ◽  
Hirshfeld Analysis ◽  
Supramolecular Chains

In the title compound, C28H34N2O5, the adjacent ester and nitrobenzene substituents are connectedviaan intramolecular methylene-C—H...π(nitrobenzene) interaction and the molecule approximates to a U-shape. The dihydropyrrole ring (r.m.s. deviation = 0.003 Å) is almost co-planar with the carboxylate residue [Cm—N—C1—Oc(m = methine, c = carboxyl) torsion angle = 1.8 (4)°] but is orthogonal to the 4-methoxybenzene ring [dihedral angle = 84.34 (17)°]. In the crystal, methylene-C—H...O(carbonyl) interactions lead to linear supramolecular chains along theb-axis direction, which pack without directional interactions between them. The analysis of the calculated Hirshfeld surface points to the importance of weak interatomic H...H, O...H/H...O and C...H/H...C contacts in the crystal.

scholarly journals Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexachloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

2021 ◽  
Vol 77 (8) ◽  
pp. 775-779
Author(s):  
Aygun I. Alikhanova ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Sixberth Mlowe
Keyword(s):  
Crystal Structure ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Boat Conformation ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Central Bond

The molecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C—C bond. A kink in the molecule is defined by a torsion angle of −169.86 (15)° about this central bond of the alkyl bridge. The pyrrolidine ring is essentially planar [max. deviation = 0.014 (1) Å]. The cyclohexane ring has a boat conformation, while both cyclopentane rings adopt an envelope conformation. In the crystal structure, molecules are linked by intermolecular C—H...O, C—H...Cl and C—Cl...π interactions, and short intermolecular Cl...O and Cl...Cl contacts, forming a three-dimensional network.

scholarly journals Ethyl 2-(4-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate: crystal structure and Hirshfeld analysis

2017 ◽  
Vol 73 (8) ◽  
pp. 1218-1222 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Fabricia H. Sugiyama ◽  
Ariel L. L. Garcia ◽  
Carlos Roque D. Correia ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Ester Group ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Compound C ◽  
Hirshfeld Analysis ◽  
Supramolecular Chains

The title compound, C14H17NO4, features an epoxide-O atom fused to a pyrrolidyl ring, the latter having an envelope conformation with the N atom being the flap. The 4-methoxyphenyl group is orthogonal to [dihedral angle = 85.02 (6)°] and lies to the opposite side of the five-membered ring to the epoxide O atom, while the N-bound ethyl ester group (r.m.s. deviation of the five fitted atoms = 0.0187 Å) is twisted with respect to the ring [dihedral angle = 17.23 (9)°]. The most prominent interactions in the crystal are of the type methine-C—H...O(carbonyl) and these lead to the formation of linear supramolecular chains along the c axis; weak benzene-C—H...O(epoxide) and methine-C—H...O(methoxy) interactions connect these into a three-dimensional architecture. The analysis of the Hirshfeld surface confirms the presence of C—H...O interactions in the crystal, but also the dominance of H...H dispersion contacts.

scholarly journals Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate

2015 ◽  
Vol 71 (9) ◽  
pp. 1045-1047 ◽  
Author(s):  
Tsvetelina P. Atanasova ◽  
Sean Riley ◽  
Shannon M. Biros ◽  
Richard J. Staples ◽  
Felix N. Ngassa
Keyword(s):  
Crystal Structure ◽  
Nucleophilic Substitution ◽  
Torsion Angle ◽  
Title Compound ◽  
Substitution Reaction ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Centroid Distance ◽  
Centrosymmetric Dimers

The title compound, C14H13NO5S, was synthesizedviaa nucleophilic substitution reaction between 3,5-dimethylphenol and 2-nitrobenzenesulfonyl chloride. The aromatic rings attached to the SO3group are oriented in agauchefashion around the ester S—O bond, with a C—S—O—C torsion angle of 84.68 (11)°. The molecules form centrosymmetric dimersviaπ–π stacking interactions between 3,5-dimethylphenyl groups (centroid–centroid distance = 3.709 Å). An intermolecular S=O...N interaction between the sulfonyl and nitro groups, with an O...N distance of 2.9840 (18) Å, organizes the dimers into columns extending along [011]. These columns are further assembled into (111) layers through C—H...O interactions.

scholarly journals Crystal structure of (E)-N′-(3,4-difluorobenzylidene)-4-methylbenzenesulfonohydrazide

2015 ◽  
Vol 71 (10) ◽  
pp. o761-o761
Author(s):  
Yeming Wang ◽  
Hong Yan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Translational Symmetry ◽  
Aromatic Rings ◽  
Compound C ◽  
Dimensional Network

In the title compound, C14H12F2N2O2S, the dihedral angle between the aromatic rings is 70.23 (8)° and the S—N—N=C torsion angle is 172.11 (11)°. In the crystal, N—H...O hydrogen bonds link the molecules into [100]C(4) chains, with adjacent molecules in the chain related by translational symmetry. The chains are linked by weak C—H...F and C—H...O interactions, thereby forming a three-dimensional network.

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 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.

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