Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(2-Hydr-oxy-5-methyl-anilino)isobenzo-furan-1(3H)-one.

ABSTRACT: In the mol-ecule of the title compound, C(15)H(13)NO(3), the phthalide ring system is virtually planar, with a dihedral angle of 1.98?(3)° between the fused five- and six-membered rings. The substituted aromatic ring is oriented at a dihedral angle of 57.50?(3)° with respect to the phthalide ring system. In the crystal structure, inter-molecular O-H?O and N-H?O hydrogen bonds link the mol-ecules, forming a three-dimensional network.

SUBMITTER: Odabasoglu M

PROVIDER: S-EPMC2961204 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(2-Hydr-oxy-5-methyl-anilino)isobenzo-furan-1(3H)-one.

Odabaşoğlu Mustafa M Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20080402 Pt 5

In the mol-ecule of the title compound, C(15)H(13)NO(3), the phthalide ring system is virtually planar, with a dihedral angle of 1.98 (3)° between the fused five- and six-membered rings. The substituted aromatic ring is oriented at a dihedral angle of 57.50 (3)° with respect to the phthalide ring system. In the crystal structure, inter-molecular O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, forming a three-dimensional network. ...[more]

PMID: 21202273

Similar Datasets

Crystal structure of 3-(3,4-di-methyl-anilino)-2-benzo-furan-1(3H)-one.

Project description:In the title compound, C16H15NO2, the 2-benzo-furan-1(3H)-one and 3,4-di-methyl-aniline fragments are oriented with a dihedral angle of 89.12 (5)°. N-H⋯O hydrogen-bond inter-actions join mol-ecules into C(6) chains propagating along the a axis. In addition, there are π-π stacking inter-actions between the 2-benzo-furan-one benzene rings [centroid-centroid dis-tance = 3.7870 (13) Å] and C-H⋯π inter-actions between one of the methyl groups and the 3,4-di-methyl-aniline benzene ring.

| S-EPMC4459309 | biostudies-literature

(3S,4S,5S)-4-Hydr-oxy-3-methyl-5-[(2S,3R)-3-methyl-pent-4-en-2-yl]-4,5-dihydro-furan-2(3H)-one.

Project description:The title compound, C(11)H(18)O(3), was synthesized to prove the relative configuration of the corresponding acyclic C1-C8 stereopentade. Mol-ecules are linked via O-H?O hydrogen bonds, forming a chain along the b axis.

| S-EPMC2960667 | biostudies-literature

(3S,4S,5R)-4-Hydr-oxy-3-methyl-5-[(2S,3R)-3-methyl-pent-4-en-2-yl]-4,5-dihydro-furan-2(3H)-one.

Project description:The relative configuration of the title compound, C(11)H(18)O(3), was corroborated by single-crystal X-ray diffraction analysis. In the crystal, mol-ecules are linked via a O-H?O hydrogen bond and a chain of mol-ecules is formed along [010].

| S-EPMC2968068 | biostudies-literature

(3R,4R,5S)-4-Hydr-oxy-3-methyl-5-[(2S,3R)-3-methyl-pent-4-en-2-yl]-4,5-dihydro-furan-2(3H)-one.

Project description:The relative configuration of the title compound, C(11)H(18)O(3), which was synthesized using a catalytic asymmetric Gosteli-Claisen rearrangement, a diastereoselective reduction with K-Selectride and an Evans aldol addition, was corroborated by single-crystal X-ray diffraction analysis. The five-membered ring has an envelope conformation with a dihedral angle of 29.46 (16)° between the coplanar part and the flap (the hydr-oxy-bearing ring C atom). In the crystal, mol-ecules are connected via bifurcated O-H⋯(O,O) hydrogen bonds, generating [010] chains.

| S-EPMC2971977 | biostudies-literature

3-(2,4-Dichloro-anilino)iso-benzo-furan-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(14)H(9)Cl(2)NO(2), the essentially planar phthalide group is oriented at a dihedral angle of 63.23 (5)° with respect to the substituted aromatic ring. In the crystal structure, inter-molecular C-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, generating R(4) (4)(21) ring motifs to form a three-dimensional network.

| S-EPMC2961062 | biostudies-literature

(Z)-3-[1-(4-Methoxy-anilino)ethyl-idene]-4,5-dihydro-furan-2(3H)-one.

Project description:In the title compound, C(13)H(15)NO(3), the dihydro-furan-one ring is planar to within 0.012?(4)?Å and it forms a dihedral angle of 42.8?(2)° with the benzene ring. The amino-ethyl-idene group is coplanar with the dihydro-furan-one ring. The meth-oxy group is slightly twisted away from the benzene ring. An intra-molecular N-H?O hydrogen bond, generating an S(6) ring, is observed. In the crystal structure, the mol-ecules exist as C-H?O hydrogen-bonded dimers.

| S-EPMC2961739 | biostudies-literature

3-(3,4-Dimeth-oxy-phen-yl)-4-(2-meth-oxy-anilino)furan-2(5H)-one.

Project description:In the title compound, C(19)H(19)NO(5), the furan-one unit makes a dihedral angle of 30.93 (6)° with the benzene ring and a dihedral angle of 9.51 (6)° with the aniline ring. In the crystal, inter-molecular C-H⋯O hydrogen bonds and C-H⋯π contacts link the mol-ecules into sheets. A weak intramolecular hydrogen bond is also observed.

| S-EPMC3200623 | biostudies-literature

5-Hydr-oxy-2-methyl-4H-pyran-4-one.

Project description:The title compound, C(6)H(6)O(3), is a member of the pyrone family. The mol-ecules are planar (r.m.s. deviation of the asymmetric unit is 0.0248?Å, whereas that of the dimer is 0.0360?Å) and they are dimerized due to inter-molecular O-H?O hydrogen bonds. The dimers are connected to each other through hydrogen bonds involving the CH(3) group and the hydr-oxy O atom. There are ?-? inter-actions between the centroids of the pyrone rings at a distance of 3.8552?(13)?Å. A C-H?? inter-action also exists between the carbonyl group and the centroid CgA of the pyrone ring, with O?CgA = 3.65?(1)?Å and C?CgA = 4.363?(2)?Å.

| S-EPMC2968215 | biostudies-literature

(3R,4S,5S)-4-Hydr-oxy-3-methyl-5-[(2S,3R)-3-methyl-pent-4-en-2-yl]tetra-hydro-furan-2-one.

Project description:The title compound, C(11)H(18)O(3), was synthesized to prove the relative configuration of the corresponding acyclic C1-C8 stereopentade. It crystallizes with two mol-ecules in the asymmetric unit, which show only slight differences. The mol-ecules are linked via O-H⋯O hydrogen bonds, resulting in two crystallographically independent chains of mol-ecules propagating in the a-axis direction. The absolute configuration was known from the synthesis.

| S-EPMC2962143 | biostudies-literature

3-(2-Amino-eth-yl)-2-[4-(trifluoro-meth-oxy)anilino]quinazolin-4(3H)-one.

Project description:In the title compound, C(17)H(15)F(3)N(4)O(2), the dihedral angle between the trifluoro-meth-oxy-substituted benzene ring and the pyrimidinone ring is 45.1?(5)°, while that between the fused benzene ring and the pyrimidinone ring is 0.67?(1)°. Part of one of the benzene rings and its trifluoro-meth-oxy substituent are disordered over two positions of approximately equal occupancy (0.51:0.49). Inter-molecular N-H?O and N-H?N hydrogen bonds contribute to the stability of the crystal structure. A weak intra-molecular C-H?F contact is also found. In addition, ?-? stacking inter-actions, with centroid-centroid distances in the range 3.673?(6)-3.780?(8)?Å, and weak C-H?? inter-actions are also observed.

| S-EPMC3006720 | 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