Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Chandra

PROVIDER: S-EPMC3379259 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Chandra Srikantamurthy N N Umesha K B KB Jeyaseelan S S Mahendra M M

Acta crystallographica. Section E, Structure reports online 20120505 Pt 6

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. ...[more]

PMID: 22719457

Similar Datasets

5-Hy-droxy-3-methyl-5-phenyl-4,5-di-hydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound C(11)H(13)N(3)OS, the aromatic ring and the dihydro-pyrazole ring are oriented orthogonally with respect to each other, making a dihedral angle of 89.92?(9)°. An intra-molecular O-H?S hydrogen bond occurs. In the crystal, weak N-H?N and N-H?S hydrogen bonds link the mol-ecules into a columnar stack propagating along the b axis.

| S-EPMC3201317 | biostudies-literature

5-(2-Hy-droxy-phen-yl)-3-methyl-4,5-di-hydro-1H-pyrazole-1-carbaldehyde.

Project description:In the title compound, C(11)H(12)N(2)O(2), the dihydro-pyrazole and benzene rings are oriented at a dihedral angle of 68.35 (5)°. The dihydro-pyrazole ring is planar, with a mean deviation from the mean plane of 0.0409 Å. The crystal structure is stabilized by O-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3008072 | biostudies-literature

4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-1,3-diphenyl-1H-pyrazole.

Project description:The title compound, C(30)H(24)N(4), contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003?(1) and 0.066?(1)?Å and make a dihedral angle of 73.43?(6)°. The two pyrazole rings make dihedral angles of 40.08?(6), 9.28?(6), 15.78?(8) and 17.25?(7)° with their attached phenyl rings. In the crystal, there are no significant inter-molecular hydrogen-bonding inter-actions. The crystal structure is stabilized by C-H?? inter-actions.

| S-EPMC3247563 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 5-(3,5-di-tert-butyl-4-hy-droxy-phen-yl)-3-phenyl-4,5-di-hydro-1H-pyrazole-1-carboxamide.

Project description:In the title compound, C24H31N3O2, the mean plane of the central pyrazole ring [r.m.s. deviation = 0.095?Å] makes dihedral angles of 11.93?(9) and 84.53?(8)°, respectively, with the phenyl and benzene rings. There is a short intra-molecular N-H?N contact, which generates an S(5) ring motif. In the crystal, pairs of N-H?O hydrogen bonds link inversion-related mol-ecules into dimers, generating an R 2 2(8) ring motif. The Hirshfeld surface analysis indicates that the most significant contribution involves H?H contacts of 68.6.

| S-EPMC6775746 | biostudies-literature

3-Oxo-N',2-diphenyl-2,3-di-hydro-1H-pyrazole-4-carbohydrazide.

Project description:In the title compound, C16H14N4O2, the pyrazole ring makes a dihedral angle of 10.49?(8)° with its N-bound phenyl group, while it is nearly perpendicular to the other phenyl ring [dihedral angle = 88.47?(5)°]. The mol-ecular conformation is stabilized by intra-molecular C-H?O and N-H?O hydrogen bonds. In the crystal, the packing involves sheets of mol-ecules parallel to (100) linked by N-H?O hydrogen bonds. A C-H?O interaction is also observed.

| S-EPMC4120620 | biostudies-literature

2,6-Bis[(4R,5R)-4,5-diphenyl-4,5-di-hydro-1,3-oxazol-2-yl]pyridine.

Project description:The mol-ecule of the title compound, C(35)H(27)N(3)O(2), lies on a twofold rotation axis passing through the pyridine ring. The five-membered ring is approximately flat (r.m.s. deviation = 0.065?Å) and is essentially coplanar [dihedral angle = 4.2?(2)°] with the pyridine ring.

| S-EPMC3120343 | biostudies-literature

5-Hy-droxy-3-phenyl-5-trifluoro-meth-yl-4,5-dihydro-1H-pyrazole.

Project description:The five-membered dihydro-pyrazole ring in the title compound, C(10)H(9)F(3)N(2)O, is approximately planar (r.m.s. deviation 0.111 Å for all non-H atoms) and its phenyl substituent is aligned at an angle of 14.7 (2)°. Adjacent mol-ecules are linked by N-H⋯O and O-H⋯N hydrogen bonds, generating ribbons running along the b axis of the monoclinic unit cell.

| S-EPMC3200976 | biostudies-literature

1,3-Diphenyl-1H-pyrazole-4-carbaldehyde.

Project description:There are four mol-ecules in the asymmetric unit of the title compound, C(16)H(12)N(2)O. The dihedral angle between the phenyl rings in the mol-ecules are 22.2?(2), 22.4?(2), 25.1?(3) and 41.9?(2)°. In the crystal, mol-ecules form dimers due to inter-molecular C-H?O hydrogen bonds, which result in one R(2) (2)(10) and two R(2) (1)(7) ring motifs. Weak aromatic ?-? stacking [centroid-centroid separation = 3.788?(3)?Å] and C-H?? inter-actions may also consolidate the packing.

| S-EPMC3011511 | biostudies-literature

Crystal structure of 2-(5-bromo-2-hy-droxy-benzyl-idene)-2,3-di-hydro-1H-indene-1,3-dione.

Project description:The title mol-ecule, C16H9BrO3, deviates slightly from planarity. The benzene ring makes a dihedral angle of 1.02?(9)° with the plane defined by the five-membered ring of the indandione moiety. The latter exhibits a minute twist indicated by the dihedral angle of 0.47?(9)° between the planes of the five- and six-membered rings. An intra-molecular C-H?O hydrogen bond between the attached benzene ring with one of the indandione carbonyl O atoms stabilizes the mol-ecular conformation. In the crystal, the mol-ecules form dimers across centres of inversion via pairwise O-H?O hydrogen bonds. The dimers form stacks running parallel to [010] and inter-act through ?-? inter-actions between the five-membered ring of one mol-ecule and the six-membered rings of the indandione moiety of an adjacent mol-ecule [centroid-to-centroid distance = 3.5454?(10)?Å].

| S-EPMC4420123 | biostudies-literature

Crystal structure of methyl 2-hy-droxy-5-[(4-oxo-4,5-di-hydro-1,3-thia-zol-2-yl)amino]benzoate.

Project description:The title compound, C11H10N2O4S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. They differ primarily in the rotational orientation of the five-membered heterocyclic ring. In mol-ecule A this ring is inclined to the benzene ring by 48.17?(8)°, while in mol-ecule B the same dihedral angle is 23.07?(8)°. In each mol-ecule there is an intra-molecular O-H?O hydrogen bond involving the adjacent hydroxyl group and the ester carbonyl O atom. In the crystal, the A mol-ecules are linked via pairs of N-H?N hydrogen bonds, forming inversion dimers. These dimers are linked to the B mol-ecules via N-H.·O, C-H?O and C-H?S hydrogen bonds forming corrugated sheets lying parallel to (102).

| S-EPMC4420109 | 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