Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4-[1-(2-hy-droxy-prop-yl)-4,5-diphenyl-1H-imidazol-2-yl]benzoic acid.

ABSTRACT: 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-hy-droxy-propyl group shows the greatest twist, presumably to minimize steric inter-actions. In the crystal, mol-ecules are linked by O-H?N, O-H?O and C-H?O hydrogen bonds, forming a three-dimensional network. In addition, C-H?? inter-actions are also observed.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC4384621 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 4-[1-(2-hy-droxy-prop-yl)-4,5-diphenyl-1H-imidazol-2-yl]benzoic acid.

Jasinski Jerry P JP Mohamed Shaaban K SK Akkurt Mehmet M Abdelhamid Antar A AA Albayati Mustafa R MR

Acta crystallographica. Section E, Crystallographic communications 20150103 Pt 2

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-hy-droxy-propyl group shows the greatest twist, presumably to minimize steric inter-actions. In the crystal, mol-ecules 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 inter-actions are also observed. ...[more]

PMID: 25878880

Similar Datasets

Prop-2-en-1-yl 4-(4,5-diphenyl-1H-imidazol-2-yl)benzoate.

Project description:The title compound, C25H20N2O2, crystallized with two mol-ecules in the asymmetric unit, in one of which the atoms of the terminal propenyl group are disordered over two sets of sites, with a refined occupancy ratio of 0.870 (4):0.130 (4). The central imidazole ring makes dihedral angles of 25.51 (11), 40.73 (11) and 27.36 (11)° with the three pendant rings in one molecule and 22.56 (10), 60.72 (10) and 5.85 (10)° in the other. In the crystal, mol-ecules are linked by N-H⋯N and C-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal structure also features C-H⋯π inter-actions and π-π stacking [centroid-centroid distances = 3.8834 (18) and 3.9621 (17) Å] inter-actions.

| S-EPMC3770380 | biostudies-literature

Dimethyl 1-(3-hy-droxy-2-iodo-1-phenyl-prop-yl)-1H-1,2,3-triazole-4,5-dicarboxyl-ate.

Project description:In the title compound, C(15)H(16)IN(3)O(5), the central triazole ring is essentially planar (r.m.s deviation = 0.0034 Å) and makes a dihedral angle of 70.14 (5)° with the pendant benzene ring. The mean planes of the two meth-oxy-carbonyl groups make dihedral angles of 22.52 (7) and 40.93 (4)° with the triazole ring. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(18) loops. The dimers are linked by C-H⋯O and C-H⋯N inter-actions into sheets lying parallel to the ac plane.

| S-EPMC3344657 | biostudies-literature

Crystal structure of 1-[2-(2,6-di-chloro-phen-yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol.

Project description:The central imidazole ring of the title compound, C24H20Cl2N2O, is twisted with respect to with the planes of the 2,6-di-chloro-benzene and two phenyl rings, making dihedral angles of 74.06?(18), 28.52?(17) and 67.65?(18)°, respectively. The phenyl ring not adjacent to the N-bonded 2-hy-droxy-propyl group shows the greatest twist, presumably to minimize steric inter-actions. In the crystal, mol-ecules are linked by O-H?N and C-H?O hydrogen-bond contacts into chains along the a-axis direction. The series of parallel chains form a two-dimensional sheet approximately parallel to the bc diagonal. In addition, C-H?? inter-actions are observed between the sheets. The atoms of the 2-hy-droxy-propyl group and the N atom of the 1H-imidazole ring to which it is bonded are disordered over two sets of sites, with an occupancy ratio of 0.722?(5):0.278?(5). The structure was refined as an inversion twin.

| S-EPMC4420112 | biostudies-literature

2-(3-Nitro-phen-yl)-4,5-diphenyl-1H-imidazol-3-ium chloride.

Project description:The title compound, C(21)H(16)N(3)O(2) (+)·Cl(-), contains two organic cations with similar conformation and two chloride ions in the asymmetric unit. The imidazole and benzene rings are twisted with respect to each other [dihedral angles of 24.05?(16), 24.31?(16) and 50.38?(13) in one cation and 27.70?(15), 25.07?(16) and 45.86?(14)° in the other]. The crystal packing is stabilized by N-H?Cl hydrogen bonds, forming an infinite one-dimensional chain parallel to the c axis.

| S-EPMC2959275 | biostudies-literature

2-(4-Nitro-phen-yl)-4,5-diphenyl-1H-imidazol-3-ium chloride.

Project description:In the cation of the title compound, C(21)H(16)N(3)O(2) (+)·Cl(-), the N atom in the 3-position of the imidazole ring is protonated. The three pendant aromatic rings are twisted from the plane of the imidazolium ring by dihedral angles of 31.69?(14)°, 31.09?(14)° and 34.77?(14)°. In the crystal structure, N-H?Cl hydrogen bonds link the mol-ecules, forming a chain parallel to the b axis.

| S-EPMC2969499 | biostudies-literature

4-(4,5-Diphenyl-1H-imidazol-2-yl)-N,N-di-methyl-aniline.

Project description:The asymmetric unit of the title compound, C23H21N3, consists of two symmetry-independent and conformationally different mol-ecules [the comparable dihedral angles between the imidazole ring and the three benzene rings being 38.5 (2)/61.5 (3)/3.37 (17) and 45.8 (2)/36.01 (19)/46.94 (17)°]. In the crystal, inter-molecular imidazole N-H⋯N hydrogen-bonding inter-actions give a one-dimensional chain extending along [101].

| S-EPMC3772450 | biostudies-literature

2-[2-(4-Meth-oxy-phen-yl)-4,5-diphenyl-1H-imidazol-1-yl]ethanol.

Project description:In the title compound, C24H22N2O2, the central imidazole ring makes dihedral angles of 49.45 (8), 88.94 (9) and 19.43 (8)° with the benzene ring and the two phenyl rings, respectively. The dihedral angle between the phenyl rings is 77.86 (9)°, and they form dihedral angles of 49.06 (9) and 67.31 (8)° with the benzene ring. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains along the b axis. These chains are connected by C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100). In addition, C-H⋯π inter-actions are also observed. The terminal C and O atoms of the ethanol group are disordered over two sets of sites with an occupancy ratio of 0.801 (5):0.199 (5).

| S-EPMC3629514 | biostudies-literature

(E)-N'-Hy-droxy-1,3-diphenyl-4,5-di-hydro-1H-pyrazole-5-carboximidamide.

Project description:In the mol-ecule of the title compound, C(16)H(16)N(4)O, the pyrazole ring makes dihedral angles of 8.52?(13) and 9.26?(12)° with the phenyl rings. The dihedral angle between the benzene rings is 1.86?(13)°. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of O-H?N hydrogen bonds. Weak N-H?N inter-actions connect the dimers into a chain along the [100] direction. The pyrazole ring adopts a highly flattened envelope conformation.

| S-EPMC3379259 | biostudies-literature

4-(1-Allyl-4,5-diphenyl-1H-imidazol-2-yl)-N,N-dimethyl-aniline.

Project description:The title compound, C26H25N3, crystallizes with four independent mol-ecules, 1-4, in the asymmetric unit of the triclinic unit cell. The allyl substituents on the imidazole rings adopt similar conformations in all four mol-ecules. The imadazole and the 4-and 5-substituted phenyl rings of two pairs of molecules in the asymmetric unit stack parallel to (110). In contrast, the dimethyl-aniline systems in these pairs of mol-ecules are almost normal to one another, with dihedral angles of 85.84?(10) and 85.65?(10)° between the benzene rings of the two dimethyl-aniline fragments of mol-ecules 1 and 2, and 3 and 4, respectively. The crystal structure features an extensive series of C-H?? inter-actions that link the mol-ecules into undulating rows along the c axis. The crystal studied was a pseudo-merohedral twin with twin law [-100, 0-10, 111] and the BASF parameter refined to 0.513?(3).

| S-EPMC3629582 | biostudies-literature

Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis.

Project description:The crystal and mol-ecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]·2H2O, reveals a highly distorted coordination geometry inter-mediate between square-planar and tetra-hedral defined by an N2O2 donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N-H?O(water), water-O-H?O(coordinated, nitro and water), phenyl-C-H?O(nitro) and ?(imidazol-yl)-?(nitro-benzene) [inter-centroid distances = 3.7452?(14) and 3.6647?(13)?Å] contacts link the components into a supra-molecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitro-benzene-C-H?O(nitro) and phenyl-C-H??(phen-yl). The distorted coordination geometry for the CuII atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the inter-molecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are H?H (41.0%), O?H/H?O (27.1%) and C?H/H?C (19.6%).

| S-EPMC6829712 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data