Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Monoclinic form of (Z)-1-ferrocenyl-3-(3-hy-droxy-anilino)but-2-en-1-one.

ABSTRACT: The title compound, [Fe(C(5)H(5))(C(15)H(14)NO(2))], is a monoclinic polymorph of the previously reported triclinic form [Shi et al. (2006 ?). Acta Cryst. C62, m407-m410]. The polymorphs feature the same strong intra-molecular N-H?O=C hydrogen bonds, but show different packing modes. The mol-ecules in the monoclinic form associate into double chains via O-H?O=C and (Cp)C-H?O-H inter-actions.

SUBMITTER: Zhou J

PROVIDER: S-EPMC3238667 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Monoclinic form of (Z)-1-ferrocenyl-3-(3-hy-droxy-anilino)but-2-en-1-one.

Zhou Jie J Ji Yuan-Yuan YY Shi Yao-Cheng YC Shen Wen-Bin WB Yuan Li-Min LM

Acta crystallographica. Section E, Structure reports online 20111116 Pt 12

The title compound, [Fe(C(5)H(5))(C(15)H(14)NO(2))], is a monoclinic polymorph of the previously reported triclinic form [Shi et al. (2006 ▶). Acta Cryst. C62, m407-m410]. The polymorphs feature the same strong intra-molecular N-H⋯O=C hydrogen bonds, but show different packing modes. The mol-ecules in the monoclinic form associate into double chains via O-H⋯O=C and (Cp)C-H⋯O-H inter-actions. ...[more]

PMID: 22199558

Similar Datasets

(Z)-4-(2-Hy-droxy-anilino)pent-3-en-2-one.

Project description:In the title compound, C(11)H(13)NO(2), the dihedral angle between the planes defined by the 2-hy-droxy-phenyl-amino group and the pent-3-en-2-one mean plane [maximum deviations = 0.0275 (19) and 0.054 (2) Å, respectively] is 31.01 (10)°. There are intra-molecular bifurcated N-H⋯(O,O) hydrogen bonds involving the amine NH group and the adjacent carbonyl and hy-droxy O atoms. In the crystal, mol-ecules are linked via O-H⋯O hydrogen bonds, forming chains propagating along [100].

| S-EPMC3393989 | biostudies-literature

Ethyl (Z)-4-ferrocenyl-2-(4-hy-droxy-anilino)-4-oxobutenoate.

Project description:In the title compound, [Fe(C(5)H(5))(C(17)H(16)NO(4))], the O=C-C=C-N mean plane is twisted with respect to the mean planes of the benzene and substituted cyclo-penta-dienyl rings by 44.2?(2) and 13.8?(3)°, respectively. Furthermore, the O=C-C=C-N mean plane and the O=C-O(ester) plane make a dihedral angle of 55.5?(6)°. Consistent with this large dihedral angle, the linking C-C bond [1.507?(6)?Å] does not show any (delocalized) double-bond character.

| S-EPMC3238666 | biostudies-literature

(E)-1-Ferrocenyl-3-[2-(2-hy-droxy-eth-oxy)phen-yl]prop-2-en-1-one.

Project description:In the title compound, [Fe(C5H5)(C16H15O3)], the cyclo-penta-dienyl rings are in an eclipsed conformation and the benzene ring makes dihedral angles of 10.84?(9) and 12.35?(9)°, respectively, with the substituted and unsubstituted cyclo-penta-dienyl rings. In the crystal, mol-ecules form inversion dimers through pairs of O-H?O hydrogen bonds. Weak C-H?O hydrogen bonds are observed between the dimers.

| S-EPMC3588521 | biostudies-literature

(E)-3-Ferrocenyl-1-(2-hy-droxy-phen-yl)-prop-2-en-1-one.

Project description:The mol-ecular structure of the title compound, [Fe(C(5)H(5))(C(14)H(11)O(2))] consists of a ferrocenyl and 2-hy-droxy-phenyl group linked through the prop-2-en-1-one spacer and is stabilized by an intra-molecular O-H?O hydrogen bond between the hydroxyl and the carbonyl groups.

| S-EPMC3007011 | biostudies-other

(S)-1-Ferrocenyl-3-hy-droxy-3-phenyl-propan-1-one.

Project description:In the title compound, [Fe(C(5)H(5))(C(14)H(13)O(2))], the dihedral angle between the phenyl ring and the unsubstituted cyclo-petadienyl ring is 85.0?(2)°while that between the phenyl ring and the substituted cyclo-petadienyl ring is 83.6?(2)°. The dihedral angle between the two cyclo-penta-1,3-diene rings of the ferrocene unit is 2.2?(2)°. The mol-ecules are stabilized by inter-molecular O-H?O hydrogen-bonding inter-action within the crystal lattice.

| S-EPMC3051583 | biostudies-literature

1-[(4-Hy-droxy-anilino)methyl-idene]naphthalen-2(1H)-one.

Project description:The title Schiff base, C17H13NO2, crystallizes in the zwitterionic form and an N-H?O hydrogen bond closes an S(6) ring. The dihedral angle between the aromatic ring systems is 15.62?(9)°. In the crystal, O-H?O hydrogen bonds link the mol-ecules into C(11) chains propagating in [010].

| S-EPMC3998278 | biostudies-literature

(2Z)-3-(4-Fluoro-anilino)-1-(5-hy-droxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)but-2-en-1-one.

Project description:The central carbonyl group in the title compound, C(20)H(18)FN(3)O(2), forms amine-hy-droxy N-H?O and hy-droxy-hy-droxy O-H?O hydrogen bonds, leading to two S(6) rings. The N-bound phenyl ring is coplanar with the five-membered ring to which it is attached [dihedral angle = 6.27?(10)°], but an overall twist in the mol-ecule is evident, the dihedral angle between the terminal phenyl and benzene rings being 27.30?(10)°. Mol-ecules aggregate into a three-dimensional architecture via C-H?F, C-H?O and C-H?? inter-actions.

| S-EPMC3295528 | biostudies-literature

(2Z)-3-(4-Chloro-anilino)-1-(5-hy-droxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)but-2-en-1-one.

Project description:With the exception of the terminal benzene rings, the atoms in the title compound, C(20)H(18)ClN(3)O(2), are approximately coplanar (r.m.s. deviation = 0.0495?Å). The benzene/chloro-benzene rings form dihedral angles of 3.02?(4) and 41.59?(5)°, respectively, with this plane. The hy-droxy, amino and carbonyl groups all lie to the same side of the mol-ecule, enabling the formation of intra-molecular O-H?O and N-H?O hydrogen bonds that close S(6) rings. The configuration about the 2-butene bond is Z. Supra-molecular chains mediated by C-H?Cl inter-actions and aligned along the c axis are found in the crystal packing. These assemble into layers that are connected by weak ?-? inter-actions between centrosymmetrically related chloro-benzene rings [3.8156?(9)?Å].

| S-EPMC3213593 | biostudies-literature

17?-Hy-droxy-17?-(hy-droxy-meth-yl)estr-4-en-3-one.

Project description:The title compound, C(19)H(28)O(3), the fungal-transformed metabolite of the steroid methyl-oestrenol contains four fused rings A, B, C and D. Ring A adopts a half-chair and the trans-fused rings B and C adopt chair confirmations; the five-membered D ring is folded like an envelope. In the crystal, adjacent mol-ecules are linked by O-H?O(carbon-yl) and O-H?O(hy-droxy) hydrogen bonds into a layer structure.

| S-EPMC3009298 | biostudies-other

(2Z)-1-(5-Hy-droxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-(4-meth-oxy-anilino)but-2-en-1-one.

Project description:The central residue in the title compound, C(21)H(21)N(3)O(3), is close to planar (r.m.s. deviation = 0.0753?Å for all non-H atoms from OH to NH inclusive): the hy-droxy, amino and carbonyl groups all lie to the same side of the mol-ecule (the conformation about the ethene bond is Z), facilitating the formation of intra-molecular O-H?O and N-H?O hydrogen bonds that close S(6) rings. However, overall the mol-ecule is twisted as the terminal aromatic rings are not coplanar with the central plane [dihedral angles = 20.55?(5) and 80.90?(4)° for the N-bound phenyl ring and the meth-oxy-benzene ring, respectively]. The dihedral angle between the rings is 82.14?(7)°. Supra-molecular layers in the ac plane mediated by C-H?? inter-actions are found in the crystal.

| S-EPMC3200693 | 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