Browse
Submit Data
Databases
API
Help

Dataset Information

5 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Redetermination of 2,4'-methyl-ene-diphenol.

ABSTRACT: In the previous determination [Finn & Musti (1950 ?). J. Soc. Chem. Ind. (London), 69, S849] of the title compound, C(13)H(12)O(2), the three-dimensional coordinates and displacement parameters were not reported. This redetermination at room temperature reveals that the dihedral angle between the benzene rings is 79.73?(6)°. In the crystal, inter-molecular O-H?O hydrogen bonds between adjacent mol-ecules result in two-dimensional wave-like supra-molecular motifs parallel to the ab plane.

SUBMITTER: Peng WD

PROVIDER: S-EPMC3238817 | biostudies-other | 2011 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Redetermination of 2,4'-methyl-ene-diphenol.

Peng Wei-Dong WD Chen Sheng-Chun SC An Jie J Sun Fu-An FA Chen Qun Q

Acta crystallographica. Section E, Structure reports online 20111102 Pt 12

In the previous determination [Finn & Musti (1950 ▶). J. Soc. Chem. Ind. (London), 69, S849] of the title compound, C(13)H(12)O(2), the three-dimensional coordinates and displacement parameters were not reported. This redetermination at room temperature reveals that the dihedral angle between the benzene rings is 79.73 (6)°. In the crystal, inter-molecular O-H⋯O hydrogen bonds between adjacent mol-ecules result in two-dimensional wave-like supra-molecular motifs parallel to the ab plane. ...[more]

PMID: 22199670

Similar Datasets

2,2'-[Ethyl-enebis(azanediyl-methyl-ene)]diphenol.

Project description:In the title compound, C(16)H(20)N(2)O(4), the mol-ecule features a zigzag -CH(2)-NH-CH(2)-CH(2)-NH-CH(2)- chain whose ends are connected to the hydroxy-phenyl rings. The mol-ecules lies about a center of inversion. The imino group is a hydrogen-bond donor for the hydr-oxy group, which is a hydrogen-bond donor for the imino group of an adjacent mol-ecule. This latter inter-molecular hydrogen bonding leads to a layer structure.

| S-EPMC2971760 | biostudies-literature

4,4'-Dimethyl-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.

Project description:The imidazolidine ring in the title compound, C(19)H(24)N(2)O(2), adopts a twist conformation and its mean plane (r.m.s. deviation = 0.19?Å) makes dihedral angles of 72.38?(9) and 71.64?(9)° with the two pendant aromatic rings. The dihedral angle between the phenyl rings is 55.94?(8)°. The mol-ecular structure shows the presence of two intra-molecular O-H?N hydrogen bonds between the phenolic hydroxyl groups and N atoms with graph-set motif S(6). In the crystal, C-H?O hydrogen bonds lead to the formation of chains along the b-axis direction.

| S-EPMC3515265 | biostudies-literature

4,4'-Difluoro-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.

Project description:In the title compound, C(17)H(18)F(2)N(2)O(2), the imidazolidine ring system exists in a twist conformation. The mean plane through this ring system forms dihedral angles of 80.8?(8)° and 66.2?(13)°, with the benzene rings. The dihedral angle between the benzene rings is 52.0?(14)°. Two intra-molecular O-H?N hydrogen bonds each generate S(6) ring motifs. In the crystal, weak C-H?O hydrogen bonds form dimers, which are connected by further C-H?O inter-actions.

| S-EPMC3470394 | biostudies-literature

4,4'-Dimeth-oxy-2,2'-[methyl-aza-ne-diyl-bis(methyl-ene)]diphenol.

Project description:The title compound, C(17)H(21)NO(4), shows an intra-molecular hydrogen bond between a phenol OH group and the N atom. In the crystal, mol-ecules are connected by pairs of O-H⋯O hydrogen bonds into inversion dimers.

| S-EPMC3393949 | biostudies-literature

4,4'-[Piperazine-1,4-diylbis(propyl-ene-nitrilo-methyl-idyne)]diphenol.

Project description:In the title mol-ecule, C(24)H(32)N(4)O(2), the piperazine ring adopts a chair conformation and the dihedral angle between the two benzene rings is 35.4?(1)°. In the crystal structure, inter-molecular O-H?N hydrogen bonds link mol-ecules into chains along [001].

| S-EPMC2972058 | biostudies-literature

2,2'-[(4-Methyl-2-phenyl-imidazolidine-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:The methyl-substituted imidazolidine ring of the title compound, C24H26N2O2, adopts an envelope conformation with the N atom adjacent to the methyl-ene group as the flap. The meth-yl-ethyl-ene fragment in this ring is disordered over two positions with an occupancy ratio of 0.899?(4):0.101?(4). The hy-droxy-benzyl groups are inclined at 71.57?(15) and 69.97?(19)° to the mean plane of major disorder component of the heterocyclic ring with an inter-planar angle between the two hy-droxy-benzyl groups of 66.00?(5)°. The phenyl substit-uent approaches a nearly perpendicular orientation relative to the mean plane of the imidazolidine ring, making a dihedral angle of 75.60?(12)°. This conformation is stabilized by two intra-molecular O-H?N bonds, which generate S(6) ring motifs.

| S-EPMC3793710 | biostudies-literature

Redetermination of the salt hexa-methyl-ene-tetra-minium fumarate.

Project description:THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 3,5,7-triaza-1-azoniatricyclo-[3.3.1.1(3,7)]decane (E)-3-carb-oxy-prop-2-enoate], C(6)H(13)N(4) (+)·C(4)H(3)O(4) (-), had been determined previously by Bowes et al. [Acta Cryst. (2003), B59, 100-117]. Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position. The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid. In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure. In the crystal, the ions assemble in the solid state, forming chains via N(+)-H?O(-) and O-H?O(-) hydrogen bonds, which are linked into a three-dimensional network by C-H?O inter-actions.

| S-EPMC3050185 | biostudies-literature

4,4'-Diethyl-2,2'-[(N-cyclo-hexyl-imino)-bis-(methyl-ene)]diphenol.

Project description:The title compound, C(24)H(33)NO(2), exhibits an intra-molecular hydrogen bond between a phenol -OH group and the N atom. In the crystal, mol-ecules are connected by pairs of O-H?O hydrogen bonds.

| S-EPMC3470399 | biostudies-literature

4,4'-Di-tert-butyl-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.

Project description:In the title compound, C25H36N2O2, the two tert-butyl-substituted benzene rings are inclined at an angle of 53.5?(3)° to one another. The imidazolidine ring has an envelope conformation with with one of the C atoms of the ethylene fragment as the flap. The structure displays two intra-molecular O-H?N hydrogen bonds that generate S(6) ring motifs. The crystal studied was a non-merohedral twin with a fractional contribution of 0.281(6) for the minor domain.

| S-EPMC3770425 | biostudies-literature

6,6'-Dimethyl-2,2'-[1,3-diazinane-1,3-diyl-bis(methyl-ene)]diphenol.

Project description:In the mol-ecule of the title compound, C(20)H(26)N(2)O(2), the 1,3-diazinane ring adopts a slightly distorted chair conformation and the hy-droxy-benzyl substituents occupy equatorial positions on the N atoms of the heterocyclic ring. There are two intra-molecular O-H?N hydrogen bonds between the N atoms of the 1,3-diazinane ring and the hy-droxy groups of the aromatic rings, with an S(6) set-graph motif. However, the two observed intra-molecular hydrogen-bond distances were different. Considering that both N atoms experience the same chemical environment, it is surprising to see the difference in O?N distances [2.6771?(14) and 2.8123?(12)?Å]. The crystal structure is further stabilized by a C-H?? interaction.

| S-EPMC3295478 | 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