Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(?(5)-C5H4 (c) C4H3 NPh)(?(5)-C5H5)].

ABSTRACT: The mol-ecular structure of the title compound, [Fe(C5H5)(C15H12N)], consists of a ferrocene moiety with an N-phenyl-pyrrole heterocycle bound to one cyclo-penta-dienyl ring. The 1,3-disubstitution of the pyrrole results in an L-shaped arrangement of the mol-ecule with plane inter-sections of 2.78?(17)° between the pyrrole and the N-bonded phenyl ring and of 8.17?(18)° between the pyrrole and the cyclo-penta-dienyl ring. In the crystal, no remarkable inter-molecular inter-actions are observed.

SUBMITTER: Pfaff U

PROVIDER: S-EPMC4704767 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(η(5)-C5H4 (c) C4H3 NPh)(η(5)-C5H5)].

Pfaff Ulrike U Korb Marcus M Lang Heinrich H

Acta crystallographica. Section E, Crystallographic communications 20160101 Pt 1

The mol-ecular structure of the title compound, [Fe(C5H5)(C15H12N)], consists of a ferrocene moiety with an N-phenyl-pyrrole heterocycle bound to one cyclo-penta-dienyl ring. The 1,3-disubstitution of the pyrrole results in an L-shaped arrangement of the mol-ecule with plane inter-sections of 2.78 (17)° between the pyrrole and the N-bonded phenyl ring and of 8.17 (18)° between the pyrrole and the cyclo-penta-dienyl ring. In the crystal, no remarkable inter-molecular inter-actions are observed. ...[more]

PMID: 26870594

Similar Datasets

Crystal structure of 1-benzyl-4-formyl-1H-pyrrole-3-carb-oxamide.

Project description:In the title compound, C13H12N2O2 (I), the mean planes of the pyrrole and benzyl rings are approximately perpendicular, forming a dihedral angle of 87.07 (4) °. There is an intra-molecular N-H⋯O hydrogen bond forming an S(7) ring motif. In the crystal, mol-ecules are linked via a pair of N-H⋯O hydrogen bonds forming inversion dimers. C-H⋯O hydrogen bonds link the dimers into chains along direction [10-1]. The chains are further linked by weak C-H⋯π inter-actions forming layers parallel to the ac plane.

| S-EPMC4770961 | biostudies-literature

2,5-Dimethyl-1-phenyl-sulfonyl-1H-pyrrole-3,4-dicarbaldehyde.

Project description:In the title compound, C(14)H(13)NO(4)S, the mean planes of the pyrrole and phenyl rings form a dihedral angle of 88.7?(1)°. The aldehyde groups are slightly twisted from the pyrrole plane. In the crystal structure, mol-ecules are linked into a three-dimensional framework by C-H?O hydrogen bonds.

| S-EPMC2968504 | biostudies-literature

Crystal structure of (E)-N'-benzyl-idene-1-methyl-4-nitro-1H-pyrrole-2-carbohydrazide.

Project description:In the title compound, C13H12N4O3, the dihedral angle between the planes of the pyrrole and benzene rings is 7.47 (1)°. In the crystal, mol-ecules are arranged in sheets lying parallel to (101). Neighbouring sheets are linked by N-H⋯O hydrogen bonds, weak π-π [centroid-centroid distance between the pyrrole rings = 3.765 (11) Å] and C-H⋯π inter-actions, forming a three-dimensional structure.

| S-EPMC4186152 | biostudies-literature

Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate.

Project description:The title compound, C12H11N5·2H2O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide-alkyne cyclo-addition from 2-azido-1-methyl-imidazole and phenyl-ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water mol-ecules are connected into [010] chains by O-H⋯O hydrogen bonds, while O-H⋯N hydrogen bonds connect the water mol-ecules to the organic mol-ecules, generating corrugated (100) sheets.

| S-EPMC4719915 | biostudies-literature

Crystal structure of 3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C15H13N3O, the pyrrolyl and phenyl rings make dihedral angles of 58.99 (5) and 34.95 (5)°, respectively, with the central pyrazole ring. In the crystal, weak, pairwise C-H⋯O inter-actions across centers of symmetry form dimers, which are further associated into corrugated sheets running approximately parallel to (100) via weak C-H⋯N inter-actions.

| S-EPMC4257204 | biostudies-literature

2-(N-Phenyl-methane-sulfonamido)-ethyl 1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C(14)H(16)N(2)O(4)S, the eth-oxy-carbonyl group is nearly planar, with an r.m.s. deviation of 0.0067 Å, and is almost coplanar with the pyrrole ring [dihedral angle = 5.81 (15)°], whereas it is inclined at a dihedral angle of 61.90 (13)° to the phenyl ring. The dihedral angle between the pyrrole and phenyl rings is 56.15 (13)°. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by pairs of N-H⋯O hydrogen bonds, forming rings of R(2) (2)(10) graph-set motif. The dimers are further connected by weak inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane.

| S-EPMC3089296 | biostudies-literature

Crystal structure of 4-(2-azido-phen-yl)-5-benzoyl-2-(1H-indol-3-yl)-1H-pyrrole-3-carbo-nitrile.

Project description:In the title compound, C26H16N6O, the dihedral angles between the central pyrrole ring and the pendant indole ring system (r.m.s. deviation = 0.027?Å) and the azide-bearing benzene ring are 37.56?(8) and 51.62?(11)°, respectively. The azide group is almost coplanar with its attached benzene ring [C-C-N-N = 3.8?(3)°]. The benzoyl benzene ring is disordered over two orientations twisted with respect to each other by 9.29?(8)° in a 0.514?(2):0.486?(2) ratio. In the crystal, inversion dimers linked by pairs of Np-H?O (p = pyrrole) hydrogen bonds generate R 2 (2)(10) loops. A second inversion dimer arises from a pair of Ni-H?Nc (i = indole and c = cyanide) hydrogen bonds, which generates an R 2 (2)(16) loop. Together, the hydrogen bonds lead to [011] chains in the crystal.

| S-EPMC4420135 | biostudies-literature

Crystal structure of 2,2'-bi-pyrrole.

Project description:The complete mol-ecule of the title compound, C8H8N2, is generated by a crystallographic center of symmetry. In the crystal, short N-H⋯π [H⋯π = 2.499 (19) Å] inter-actions link the mol-ecules into a herringbone structure.

| S-EPMC5730307 | biostudies-literature

3,4-Dibromo-2,5-dimethyl-1-phenyl-sulfonyl-1H-pyrrole.

Project description:In the title compound, C(12)H(11)Br(2)NO(2)S, the dihedral angle between the two rings is 78.79?(12)°. The crystal packing features C-H?? inter-actions.

| S-EPMC3200873 | biostudies-other

Crystal structure of 3-(4-methyl-phen-yl)-1-phenyl-5-[(E)-2-phenyl-ethen-yl]-1H-pyrazole.

Project description:In the title compound, C24H20N2, the dihedral angles between the pyrazole ring and the pendant phenyl, toluoyl and phenyl-ethenyl rings are 41.50 (8), 4.41 (8) and 31.07 (8)°, respectively. In the crystal, inversion dimers linked by a π-π stacking inter-actions between the phenyl-ethenyl rings are observed [centroid-centroid separation = 3.5857 (9) Å].

| S-EPMC4719956 | 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