Browse
Submit Data
Databases
API
Help

Dataset Information

5 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-[3-(Anthracen-9-yl)-5-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

ABSTRACT: In the title compound, C(24)H(19)N(3)O, the pyrazoline ring adopts an envelope conformation with the C atom linking to the pyridine ring as the flap. The mean plane of the pyrazoline ring makes dihedral angles of 85.54?(4) and 81.66?(3)° with the pyridine ring and the anthracene ring system, respectively. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds. In addition, weak ?-? inter-actions [centroid-centroid distances = 3.695?(3)-3.850?(7)?Å] are observed.

SUBMITTER: Zhang SL

PROVIDER: S-EPMC3344501 | biostudies-other | 2012 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

1-[3-(Anthracen-9-yl)-5-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Zhang Shi-Lu SL Huang Kun K Qin Da-Bin DB

Acta crystallographica. Section E, Structure reports online 20120413 Pt 5

In the title compound, C(24)H(19)N(3)O, the pyrazoline ring adopts an envelope conformation with the C atom linking to the pyridine ring as the flap. The mean plane of the pyrazoline ring makes dihedral angles of 85.54 (4) and 81.66 (3)° with the pyridine ring and the anthracene ring system, respectively. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds. In addition, weak π-π inter-actions [centroid-centroid distances = 3.695 (3)-3.850 (7) Å] are observed. ...[more]

PMID: 22590263

Similar Datasets

1-[5-(Anthracen-9-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(25)H(20)N(2)O, the pyrazoline ring is nearly planar [maximum atomic deviation = 0.0254?(17)?Å]; but the anthracene ring system is distorted from a coplanar structure [maximum atomic deviation = 0.181?(3)?Å], the dihedral angle between the outer benzene rings being 10.68?(13)°. The pyrazoline ring is almost perpendicular to the mean plane of the anthracene ring system [dihedral angle = 76.94?(8)°], but nearly coplanar with the phenyl ring [dihedral angle = 1.63?(7)°]. ?-? stacking is observed between parallel benzene rings of adjacent anthracene units, the face-to-face distance being 3.27?(3)?Å. Weak intra-molecular C-H?N hydrogen bonding also occurs.

| S-EPMC3050129 | biostudies-literature

1-[3,5-Bis(4-chloro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(14)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and the mean planes of the benzene and chloro-substituted benzene rings are 75.97?(1) and 16.63?(1)° respectively. In the crystal, two weak C-H?O inter-molecular hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances = 3.774?(4) and 3.716?(7)?Å] are observed.

| S-EPMC3007262 | biostudies-literature

1-[3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the asymmetric unit of the title compound, C(17)H(14)F(2)N(2)O, there are three independent mol-ecules (A, B and C) which differ slightly in the relative orientations of the two fluoro-phenyl rings. In mol-ecules A and C one of the fluoro-phenyl rings is disordered over two positions, with occupancy ratios of 0.72?(2):0.28?(2) for mol-ecule A and 0.67?(2):0.33?(2) for mol-ecule C. The dihedral angle between the two fluoro-phenyl rings in the independent mol-ecules lie in the range 70.3?(3)-84.0?(3)°. In the crystal structure, the mol-ecules are linked via inter-molecular C-H?O and C-H?F hydrogen bonds and ??? stacking inter-actions [centroid-centroid distance = 3.7508?(13)?Å], forming a three-dimensional network.

| S-EPMC2983722 | biostudies-literature

1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20?(5)°. In the crystal, a pair of C-H?O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H?? inter-actions and by a ?-? inter-action with a centroid-centroid distance of 3.7379?(6)?Å.

| S-EPMC3435661 | biostudies-literature

1-{5-[4-(Hex-yloxy)phen-yl]-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl}ethanone.

Project description:The crystal structure of the title compound, C(23)H(28)N(2)O(2), is composed of discrete mol-ecules with bond lengths and angles quite typical for pyrazoline derivatives of this class. The plane containing the pyrazoline unit is nearly planar with the mean plane of the phenyl ring at the 3-position, making a dihedral angle of 1.96?(3)°. The crystal packing is stabilized by weak C-H?? inter-actions involving both of the aromatic rings.

| S-EPMC2983223 | biostudies-literature

1-[5-(4-Meth-oxy-phen-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:The title mol-ecule, C(18)H(18)N(2)O(2), is V-shaped with the pyrazoline moiety being inclined to the adjacent phenyl ring by an angle of 6.49?(9)°, while the 4-meth-oxy-substituted ring is inclined to the pyrazoline ring by 82.99?(9)°. In the crystal, adjacent mol-ecules are linked by C-H?O inter-actions, forming chains propagating in [100]. There are also C-H?? inter-actions involving adjacent mol-ecules and those related by an inversion center.

| S-EPMC3011559 | biostudies-literature

1-[3-(2-Naphth-yl)-5-(3,4,5-trimethoxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(24)H(24)N(2)O(4), the pendant benzene and naphthalene ring systems make dihedral angles of 87.9?(3) and 19.2?(3)°, respectively, with the central pyrazoline ring. In the crystal structure, weak C-H?O inter-actions help to establish the packing.

| S-EPMC2962117 | biostudies-literature

1-[5-(Anthracen-9-yl)-3-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one.

Project description:In the title compound, C(25)H(19)N(3)O(3), steric repulsion between the methine H atom and one of the anthryl H atoms seems to be concomitant with the considerable distortion of the anthryl fragment from planarity. The side rings of the anthryl subtend an angle of 9.57?(8)°, which is an extreme value among the known reliably determined structures. This angle correlates with the length of the bond by which the anthryl is attached to the rest of the mol-ecule. In the anthryl fragment, the maximum deviation of one of the C atoms from the mean plane is 0.126?(3)?Å and regards the carrier C atom involved in the repulsion between the anthryl and the methine H atoms. The inter-planar angle between the pyrazoline ring and the anthryl fragment is 88.36?(5)° and that between the pyrazoline and 4-nitro-phenyl rings is 8.80?(15)°. Weak inter-molecular C-H?N, C-H?? and ?-? inter-actions [centroid-centroid distances of 3.7659?(17), 3.9477?(15) and 3.8972?(15)?Å] are pesent in the structure.

| S-EPMC3051795 | biostudies-literature

1-[5-(4-Chloro-phen-yl)-3-(4-hy-droxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-ethanone.

Project description:In the title compound, C(17)H(15)ClN(2)O(2), the benzene rings form dihedral angles of 89.56?(5) and 5.87?(5)° with the mean plane of the pyrazoline ring (r.m.s. deviation = 0.084?Å). The dihedral angle between the two benzene rings is 87.57?(5)°. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds into a helical chain along the c axis. Between the chains weak C-H?N and C-H?O inter-actions are present. The crystal studied was an inversion twin with a domain ratio of 0.72?(4):0.28?(4).

| S-EPMC3297879 | biostudies-literature

1-[3-(4-Chloro-phen-yl)-5-(4-meth-oxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(18)H(17)ClN(2)O(2), the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol-ecules are linked via bifurcated (C,C)-H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C-H⋯π inter-actions.

| S-EPMC3343987 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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