scholarly journals Crystal structure of (1,4-diphenyl-4H-1,2,4-triazol-3-yl)phenylamine difluorophosphate, and a survey of the difluorophosphate anion (PO2F2 −)

2020 ◽  
Vol 76 (7) ◽  
pp. 1003-1006
Author(s):  
Matthias Weil ◽  
Markus Fürst
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Nitrate Anion ◽  
Gravimetric Analysis ◽  
Triazole Derivative ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Metal Organic ◽  
Analytical Reagent

Nitron is the trivial name of (1,4-diphenyl-4H-1,2,4-triazol-3-yl)phenylamine (C20H16N4), a triazole derivative used as an analytical reagent for gravimetric analysis of the nitrate anion. The crystal structure of the difluorophosphate salt of Nitron, 3-anilino-1,4-diphenyl-1H-1,2,4-triazol-4-ium difluorophosphate, C20H17N4 +·PO2F2 −, is reported here. Within the protonated Nitron molecule, the triazole ring, one of the phenyl rings and the NHPh moiety are virtually co-planar, with the third phenyl ring inclined to the least-squares plane of the other three rings by 56.07 (3)°. Intermolecular N—H...O and C—H...O hydrogen bonds between cations and difluorophosphate anions lead to the formation of a three-dimensional network that is consolidated by additional π–π stacking interactions between the triazole ring and one of the phenyl rings. Database surveys on inorganic, metal–organic and organic structures comprising the tetrahedral PO2F2 group reveal mean bond lengths of P—O = 1.459 (27) Å, P—F = 1.530 (21) Å, and angles of O—P—O = 121.2 (2.9)°, O—P—F = 108.7 (6)°, and F—P—F = 98.5 (2.6)°, using a dataset of 67 independent PO2F2 − anions or PO2F2 entities.

scholarly journals Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol

2014 ◽  
Vol 70 (10) ◽  
pp. o1106-o1106
Author(s):  
Yong-Le Zhang ◽  
Chuang Zhang ◽  
Wei Guo ◽  
Jing Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

scholarly journals The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate

2017 ◽  
Vol 73 (7) ◽  
pp. 927-931 ◽  
Author(s):  
C. S. Chidan Kumar ◽  
Ai Jia Sim ◽  
Weng Zhun Ng ◽  
Tze Shyang Chia ◽  
Wan-Sin Loh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

The asymmetric unit of the title compound, C15H15N3O3·0.5H2O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (AandB) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° inAandB, respectively. In the crystal, molecules are linked by N—H...O, O—H...O, C—H...O and C—H...π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π–π interactions involving the centroids of the pyridine and phenyl rings [centroid–centroid distances = 3.5618 (12) Å inAand 3.8182 (14) Å inB].

scholarly journals 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (1) ◽  
Author(s):  
Jianchao Xu ◽  
Hewen Wang
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C19H20N4OS, the 1,2,4-triazole ring forms dihedral angles of 58.64 (9) and 87.68 (9)° with the phenyl rings, which are inclined to one another by 43.30 (6)°. In the crystal, molecules are linked by N—H...O, N—H...S and C—H...S hydrogen bonds, forming chains propagating along thec-axis direction. Neighbouring chains are linked by three C—H...π interactions, forming layers parallel to thebcplane. Finally, the layers are linked by a fourth C—H...π interaction, forming a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenylthiazolidin-2-iminium bromide

2019 ◽  
Vol 75 (10) ◽  
pp. 1544-1547 ◽  
Author(s):  
Gulnara Sh. Duruskari ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Taras Chyrka ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Thiazolidine Ring

In the cation of the title salt, C9H12N3S+·Br−, the thiazolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N—H...Br hydrogen bonds link the components into a three-dimensional network. Weak π–π stacking interactions between the phenyl rings of adjacent cations also contribute to the molecular packing. A Hirshfeld surface analysis was conducted to quantify the contributions of the different intermolecular interactions and contacts.

scholarly journals (Benzylthiolato-κS)phenylmercury(II)

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Paras Nath ◽  
Manoj K. Bharty ◽  
Sushil K. Gupta ◽  
Ray J. Butcher ◽  
Jerry P. Jasinski
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Title Complex ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Linear Coordination

The title complex, [Hg(C6H5)(C7H7S)], was synthesized from benzyl 4-methylpiperidine-1-carbodithioate. In the complex, the HgIIcation binds to a C atom of a phenyl ring and the S atom of a benzylthiolate ligand in a linear coordination geometry. The molecule is bent at the methylene C atom and the S atom, resulting in asynconformation with respect to the benzyl and phenyl rings. The dihedral angle between the phenyl and benzyl rings is 64.6 (2)°. The crystal structure is stabilized by intermolecular Hg...S [3.290 (3) Å] contacts and C—H...π interactions, generating a three-dimensional network.

scholarly journals Crystal structure of 6,9-dimethyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8(9H)-one 0.40-hydrate

2015 ◽  
Vol 71 (1) ◽  
pp. o1-o2 ◽  
Author(s):  
Abdellah Harmaoui ◽  
Rachid Bouhfid ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Heterocyclic Ring ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Centrosymmetric Dimers

In the molecule of the title compound, C7H9N5O·0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 Å). In the crystal, centrosymmetric dimers are linked by pairs of C—H...O hydrogen bonds into dimers, which are further connectedviaO—H...N and C—H...N hydrogen bonds, forming a three-dimensional network. The structure contains a partially occupied water molecule lying on a twofold axis with an occupancy factor of 0.4.

scholarly journals Crystal structure of 4-[1-(2-hydroxypropyl)-4,5-diphenyl-1H-imidazol-2-yl]benzoic acid

2015 ◽  
Vol 71 (2) ◽  
pp. o77-o78 ◽  
Author(s):  
Jerry P. Jasinski ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Antar A. Abdelhamid ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Benzoic Acid ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Hydroxypropyl Group

In the title compound, C25H22N2O3, the central imidazole ring makes dihedral angles of 48.43 (10), 20.23 (10) and 75.38 (11)° with the benzene ring and the two phenyl rings, respectively. The phenyl ring adjacent to the N-bonded 2-hydroxypropyl group shows the greatest twist, presumably to minimize steric interactions. In the crystal, molecules are linked by O—H...N, O—H...O and C—H...O hydrogen bonds, forming a three-dimensional network. In addition, C—H...π interactions are also observed.

scholarly journals Crystal structure of pyrazoxyfen

2015 ◽  
Vol 71 (12) ◽  
pp. o1033-o1034 ◽  
Author(s):  
Eunjin Kwon ◽  
Jineun Kim ◽  
Gihaeng Kang ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C20H16Cl2N2O3(systematic name: 2-{[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl}oxy}-1-phenylethan-1-one), is the benzoylpyrazole herbicide pyrazoxyfen. The asymmetric unit comprises two independent molecules,AandB, in which the pyrazole ring makes dihedral angles of 80.29 (10) and 61.70 (10)° and 87.60 (10) and 63.92 (8)°, respectively, with the dichlorophenyl and phenyl rings. In the crystal, C—H...O and C—H...N hydrogen bonds, and C—H...π and π–π [3.646 (2) Å] interactions link adjacent molecules, forming a two-dimensional network parellel to (011). In addition, the networks are linked by weak intermolecular C—Cl...π [3.356 (2), 3.950 (2), 3.250 (2) and 3.575 (2) Å] interactions, resulting in a three-dimensional architecture.

scholarly journals 4-Methoxybenzylammonium nitrate

IUCrData ◽  
2017 ◽  
Vol 2 (8) ◽  
Author(s):  
P. Umarani ◽  
A. Thiruvalluvar ◽  
C. Ramachandra Raja
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
General Position ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Nitrate Anion ◽  
Π Interactions ◽  
Dimensional Network

In the title salt, C8H12NO+·NO3−, the 4-methoxybenzylammonium cation lies in the mirror planemof space groupPnmaand is thus planar by symmetry. The nitrate anion is also planar by symmetry, with an N...;O group in the mirror plane and one O atom in a general position. The dihedral angle between the benzene ring and the planar nitrate anion is constrained to be exactly 90°, because of the relative special positions for both ions. In the crystal, the cations are connected to the anions by C—H...O, C—H...N, N—H...N and N—H...O hydrogen bonds. Further, the crystal structure also features two C—H...π interactions involving the benzene ring of the cation, forming a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 6-benzoyl-3,5-diphenylcyclohex-2-en-1-one

2020 ◽  
Vol 76 (5) ◽  
pp. 720-723
Author(s):  
Farid N. Naghiyev ◽  
Mehmet Akkurt ◽  
Rizvan K. Askerov ◽  
Ibrahim G. Mamedov ◽  
Rovnag M. Rzayev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Benzoyl Group ◽  
Phenyl Rings ◽  
The Mean

In the title compound, C25H20O2, the central cyclohexenone ring adopts an envelope conformation. The mean plane of the cyclohexenone ring makes dihedral angles of 87.66 (11) and 23.76 (12)°, respectively, with the two attached phenyl rings, while it is inclined by 69.55 (11)° to the phenyl ring of the benzoyl group. In the crystal, the molecules are linked by C—H...O and C—H...π interactions, forming a three-dimensional network.

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