Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Methoxy-phen-yl)-1H-isochromen-1-one.

ABSTRACT: The asymmetric unit of the title compound, C(16)H(12)O(3), contains two crystallographically independent mol-ecules. The isochromene ring system is planar (maximum deviation 0.024?Å) and is oriented at dihedral angles of 2.63?(3) and 0.79?(3)° with respect to the methoxy-benzene rings in the two independent mol-ecules.

SUBMITTER: Maiyalagan T

PROVIDER: S-EPMC2968048 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Methoxy-phen-yl)-1H-isochromen-1-one.

Maiyalagan T T Hathwar Venkatesha R VR Manivel P P Arslan N Burcu NB Khan F Nawaz FN

Acta crystallographica. Section E, Structure reports online 20081217 Pt 1

The asymmetric unit of the title compound, C(16)H(12)O(3), contains two crystallographically independent mol-ecules. The isochromene ring system is planar (maximum deviation 0.024 Å) and is oriented at dihedral angles of 2.63 (3) and 0.79 (3)° with respect to the methoxy-benzene rings in the two independent mol-ecules. ...[more]

PMID: 21581589

Similar Datasets

4-(3-Methoxy-phen-yl)-3-[2-(4-methoxy-phen-yl)eth-yl]-1H-1,2,4-triazol-5(4H)-one.

Project description:The asymmetric unit of the title compound, C(18)H(19)N(3)O(3), contains two crystallographically independent but similar mol-ecules. The triazole ring is oriented with respect to the benzene rings to form dihedral angles of 57.96?(6) and 7.01?(6)° in one mol-ecule, and 64.37?(5) and 10.73?(5)° in the other. The two independent mol-ecules are linked into a dimer by inter-molecular N-H?O hydrogen bonds.

| S-EPMC2968207 | biostudies-literature

4-(4-Methoxy-phen-yl)-3-[2-(2-methoxy-phen-yl)eth-yl]-1H-1,2,4-triazol-5(4H)-one.

Project description:The title compound, C(18)H(19)N(3)O(3), is a biologically active triazole derivative. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 51.59?(4) and 61.37?(4)°. The crystal structure is stabilized by inter-molecular N-H?O hydrogen-bond inter-actions between centrosymmetrically related mol-ecules [the dihedral angle between the benzene rings is 47.44?(5)°].

| S-EPMC2968336 | biostudies-literature

3-(1H-Benzotriazol-1-yl)-1-(3-methoxy-phen-yl)propan-1-one.

Project description:In the title mol-ecule, C(16)H(15)N(3)O(2), the benzotriazole fragment and the benzene ring form a dihedral angle of 75.02?(1)°. In the crystal structure, mol-ecules related by translation along the a axis are linked into chains via weak C-H?? inter-actions.

| S-EPMC2968644 | biostudies-literature

3-(3-Bromo-benz-yl)-1H-isochromen-1-one.

Project description:In the title compound, C(16)H(11)BrO(2), the isocoumarin ring system is planar (r.m.s. deviation = 0.015?Å) and subtends a dihedral angle of 88.90?(2)° with the bromo-benzene ring. In the crystal, mol-ecules are linked, forming a three-dimensional packing pattern involving C-H?O inter-actions, Br?O contacts [3.4734?(10)?Å] and ?-? stacking inter-actions with centroid-centroid distances ranging from 3.667?(2) to 3.765?(2)?Å.

| S-EPMC2970208 | biostudies-literature

3-(3-Fluoro-benz-yl)-1H-isochromen-1-one.

Project description:The asymmetric unit of the title compound, C(16)H(11)FO(2), contains two independent mol-ecules. The isochromene ring systems are planar and are oriented with respect to the fluoro-benzene rings at dihedral angles of 87.15 (3) and 87.85 (3)° in the two mol-ecules.

| S-EPMC2959865 | biostudies-literature

3-(3-Chloro-benz-yl)-1H-isochromen-1-one.

Project description:The asymmetric unit of the title compound, C(16)H(11)ClO(2), a chemically synthesized isocoumarin, contains three independent mol-ecules. The benzopyran and benzene rings are approximately perpendicular to each other, forming dihedral angles ranging from 83.08 (14) to 87.43 (11)°. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O hydrogen-bonding inter-actions, forming chains running parallel to the a axis.

| S-EPMC2959484 | biostudies-literature

1-(4-Methoxy-phen-yl)-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C(10)H(11)N(3)O(2), the triazole ring has a dihedral angle of 11.55 (2)° relative to the benzene ring. The crystal packing is stabilized by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds, and by weak π-π stacking inter-actions [centroid-to-centroid distance = 3.545 (3) Å].

| S-EPMC2959649 | biostudies-literature

2-(4-Methoxy-phen-yl)-1H-indene.

Project description:Excluding four H atoms, the molecule of the title compound, C(16)H(14)O, is almost planar, with an r.m.s. deviation of 0.0801 (2) Å. Due to p-π conjugation, the lengths of the two single bonds attached to the O atom are significantly different.

| S-EPMC2962039 | biostudies-literature

5-Acetyl-4-(4-methoxy-phen-yl)-6-methyl-3,4-dihydro-pyrimidin-2(1H)-one.

Project description:In the title mol-ecule, C(14)H(16)N(2)O(3), the heterocyclic ring adopts a flattened boat conformation, and the plane through its four coplanar atoms makes a dihedral angle of 89.65 (7)° with the benzene ring. The non-H atoms of the carbonyl, acetyl and methyl groups are nearly coplanar with the attached heterocyclic ring. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds are present in the crystal structure.

| S-EPMC2967942 | biostudies-literature

2-(4-Methoxy-phen-yl)-4,5-dihydro-1H-imidazole.

Project description:In the title mol-ecule, C(10)H(12)N(2)O, the dihedral angle between the benzene and imidazole rings is 14.86?(16)°. The approximately planar arrangement of the mol-ecule results in a distance of 2.54?Å between an ortho-H atom of the benzene ring and the double-bonded N atom of the imidazole ring. In the crystal structure, symmetry-related mol-ecules are linked by inter-molecular N-H?N hydrogen bonds into one-dimensional chains extending along the a axis.

| S-EPMC2968807 | 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