Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4H-1,3-Benzoxazin-2-yl)phenol.

ABSTRACT: The title compound, C(14)H(11)NO(2), features an essentially planar mol-ecule, the r.m.s. deviation for the 17 non-H atoms being 0.035?Å. This conformation is stabilized by an intra-molecular O-H?N hydrogen bond that results in the formation of an S(6) ring. In the crystal structure, methyl-ene-hydr-oxy C-H?O contacts result in a supra-molecular chain aligned along the b axis.

SUBMITTER: Fernandes C

PROVIDER: S-EPMC2971875 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(4H-1,3-Benzoxazin-2-yl)phenol.

Fernandes Christiane C Horn Adolfo A Howie R Alan RA Schripsma Jan J Wardell James L JL Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20091118 Pt 12

The title compound, C(14)H(11)NO(2), features an essentially planar mol-ecule, the r.m.s. deviation for the 17 non-H atoms being 0.035 Å. This conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond that results in the formation of an S(6) ring. In the crystal structure, methyl-ene-hydr-oxy C-H⋯O contacts result in a supra-molecular chain aligned along the b axis. ...[more]

PMID: 21578831

Similar Datasets

2-(4H-1,2,4-Triazol-4-yl)phenol.

Project description:In the title compound, C(8)H(7)N(3)O, the dihedral angle between the benzene and triazole rings is 41.74 (12)°.

| S-EPMC3007949 | biostudies-literature

4-(1,3-Thia-zolidin-2-yl)phenol.

Project description:In the title compound, C(9)H(11)NOS, the thia-zolidinyl ring is almost perpendicular to the phenyl ring with N-C-C-C torsion angles of 71.7?(2) and 107.1?(2)°. In the crystal, mol-ecules are connected via N-H?O and O-H?N hydrogen bonds, forming layers.

| S-EPMC2971304 | biostudies-literature

2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:The title compound, C(14)H(10)N(2)OS, is nearly planar, with a maximum deviation of 0.0698 (13) Å from the mean plane, and exists in an E configuration with respect to the C=N bond. The dihedral angle between the two benzene rings is 2.81 (9)°. There is an intra-molecular O-H⋯N hydrogen bond and inter-molecular C-H⋯O and C-H⋯N hydrogen bonds.

| S-EPMC2968841 | biostudies-literature

2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]-4-bromo-phenol.

Project description:In the title compound, C(14)H(9)BrN(2)OS, the dihedral angle between the benzene rings is 3.1?(3)°. An intra-molecular O-H?N(imine) hydrogen bond occurs. The crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC3089149 | biostudies-literature

2-({[4-(1,3-Benzothia-zol-2-yl)phen-yl]amino}methyl)-phenol.

Project description:In the title compound, C(20)H(16)N(2)OS, the aniline substituent essentially coplanar with the benzothia-zole moiety (with an r.m.s. deviation of all fitted non-H atoms of 0.0612?Å). The phenol group is almost perpendic-ular to the benzothia-zolylaniline group, with an inter-planar angle of 88.36?(2)°. In the crystal, mol-ecules aggregate as centrosymmetric dimers by pairs of O-H?N hydrogen bonds. C-H?O contacts and N-H??(arene) inter-actions also occur.

| S-EPMC3254391 | biostudies-literature

2-(1,3-Benzothia-zol-2-yl)-6-eth-oxy-phenol.

Project description:In the title compound, C(15)H(13)NO(2)S, the benzothia-zole unit is essentially planar [maximum deviation = -0.0099 (5) Å for the S atom] and is oriented at a dihedral angle of 4.8 (5)° with respect to the benzene ring. An intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif. The crystal packing is stabilized by C-H⋯π inter-actions.

| S-EPMC3200763 | biostudies-literature

2-[(3-Propyl-sulfanyl-5-p-tolyl-4H-1,2,4-triazol-4-yl)imino-meth-yl]phenol.

Project description:In the title mol-ecule, C(19)H(20)N(4)OS, the two benzene rings form dihedral angles of 16.2?(1) and 12.0?(1)°, respectively, with the central triazole ring. In the crystal, inter-molecular O-H?N hydrogen bonds link mol-ecules into chains in the [010] direction.

| S-EPMC3200714 | biostudies-literature

4-[(2,4-Dimethyl-1,3-oxazol-5-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

Project description:In the title isoquinolinedione derivative, C(16)H(16)N(2)O(4), the piperidine ring in the tetra-hydro-isoquinoline unit adopts a half-boat conformation. The essentially planar oxazole ring [maximum deviation = 0.004 (2) Å] is inclined at a dihedral angle of 36.00 (8)° to the tetra-hydro-isoquinoline unit. In the crystal structure, pairs of inter-molecular C-H⋯O and O-H⋯N inter-actions link the mol-ecules into chains incorporating R(2) (2)(9) ring motifs. Two neighbouring chains are further inter-connected by inter-molecular C-H⋯O inter-actions into chains two mol-ecules wide along the a axis.

| S-EPMC2983926 | biostudies-literature

A monoclinic modification of 2-[(1,3-benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:In the title Schiff base, C(14)H(10)N(2)OS, the azomethine double bond is in an E configuration; the benzothiazolyl ring (r.m.s. deviation = 0.007 Å) is coplanar with the phenyl-ene ring (r.m.s. deviation = 0.007 Å), the two rings being slightly bent at 2.6 (1)°. The hy-droxy H atom forms an intra-molecular hydrogen bond to the imino group. The bond dimensions of the monoclinic modification are similar to those of the ortho-rhom-bic modification [Liu et al. (2009 ▶). Acta Cryst. E65, o738].

| S-EPMC3006974 | biostudies-literature

Crystal structure of (E)-2-({[2-(1,3-dioxan-2-yl)phen-yl]imino}-meth-yl)phenol.

Project description:The title compound, C17H17NO3, prepared by the condensation reaction of 2-(1,3-dioxan-2-yl)aniline and salicyl-aldehyde, has an E conformation about the C=N bond. The six-membered O-heterocycle adopts a chair conformation, with the bond to the aromatic ring located at its equatorial position. The dihedral angle between the aromatic rings is 36.54?(9)°. There is an intra-molecular N-H?O hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains along the a-axis direction. Within the chains, there are C-H?? inter-actions involving adjacent mol-ecules.

| S-EPMC4420126 | 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