Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzene-sulfonate.

ABSTRACT: In the title compound, C(17)H(14)O(5)S, the coumarin ring system is nearly planar, with a maximum deviation of 0.034?(2)?Å from the mean plane. The dihedral angle between the benzene ring and the coumarin ring system is 56.11?(6)°. The crystal packing is stabilized by C-H?O hydrogen bonding, which forms a three-dimensional framework.

SUBMITTER: Yang JX

PROVIDER: S-EPMC3344128 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzene-sulfonate.

Yang Jian-Xin JX Liu Hong-Yan HY Wang Xiang-Hui XH

Acta crystallographica. Section E, Structure reports online 20120328 Pt 4

In the title compound, C(17)H(14)O(5)S, the coumarin ring system is nearly planar, with a maximum deviation of 0.034 (2) Å from the mean plane. The dihedral angle between the benzene ring and the coumarin ring system is 56.11 (6)°. The crystal packing is stabilized by C-H⋯O hydrogen bonding, which forms a three-dimensional framework. ...[more]

PMID: 22606131

Similar Datasets

8-[(Hydrazinyl-idene)meth-yl]-4-methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(18)H(16)N(2)O(5)S, the coumarin ring system is nearly planar, with a maximum out-of-plane deviation of 0.078?(1)?Å (r.m.s. deviation = 0.046?Å). The dihedral angle between the coumarin ring system and the toluene ring (r.m.s. deviation = 0.004?Å) is 2.77?(1)°. The crystal packing is stabilized by C-H?O and N-H?O inter-molecular hydrogen bonds generating C(8), C(9) and C(11) chains and R(2) (2)(14), R(2) (2)(23) and R(4) (3)(13) ring graph sets.

| S-EPMC3051468 | biostudies-literature

4-Methyl-2-oxo-2H-chromen-7-yl 4-fluoro-benzene-sulfonate.

Project description:In the asymmetric unit of the title compound, C(16)H(11)FO(5)S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.040?(2)?Å. The dihedral angle between the 2H-chromene ring and the 4-fluoro-phenyl ring is 2.17?(8)°. One of the sulfonamide O atoms is approximately coplanar with the benzene ring [C-C-S-O torsion angle = 166.00?(14)°], whereas the other O atom lies well below the plane [C-C-S-O = -61.35?(17)°]. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds, forming two-dimensional networks parallel to the ac plane.

| S-EPMC3295434 | biostudies-other

4-Methyl-2-oxo-2H-chromen-7-yl 4-meth-oxy-benzene-sulfonate.

Project description:In the title compound, C(17)H(14)O(6)S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.016?(1)?Å. The dihedral angle between the 2H-chromene and the benzene rings is 54.61?(5)°. The C atom of the meth-oxy group is close to coplanar with its attached ring [deviation = 0.082?(2)?Å]. In the crystal, mol-ecules are connected via C-H?O hydrogen bonds, forming sheets lying parallel to the bc plane. Weak C-H?? inter-actions are also observed.

| S-EPMC3239087 | biostudies-other

2-Oxo-2H-chromen-4-yl 4-methyl-benzoate.

Project description:The asymmetric unit of the title compound, C17H12O4, consists of two independent mol-ecules. The chromen-2-one ring and the 4-methyl-benzoate side chain are inclined to one another at a dihedral angle of 64.79?(10)° in one mol-ecule and 88.3?(1)° in the other. In the crystal, mol-ecules form R 2 (2)(8) centrosymmetric dimers via C-H?O hydrogen bonds. These dimers are stacked by C-H?O hydrogen bonds, resulting in R 2 (2)(18) and R 3 (2)(16) ring motifs. ?-? stacking inter-actions between two parallel chromen-2-one rings, with centroid-centroid distances of 3.743?(1) and 3.771?(1)?Å, are also present.

| S-EPMC3770361 | biostudies-literature

8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl acetate.

Project description:In the title compound, C(14)H(12)O(5), the benzopyran-2-one ring system is approximately planar [maximum deviation = 0.018?(1)?Å]; the mean plane is oriented at dihedral angles of 52.26?(11) and 72.92?(7)°, respectively, to the acetyl and acet-oxy groups. In the crystal, ?-? stacking is observed between parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.6774?(17)?Å. Inter-molecular weak C-H?O hydrogen bonding, and C=O?C=O [O?C = 3.058?(3)?Å] and C=O?? [O?centroid = 3.328?(2)?Å] inter-actions occur in the crystal structure.

| S-EPMC3239025 | biostudies-literature

8-Formyl-4-methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzenesulfonate.

Project description:In the title compound, C(18)H(14)O(6)S, the coumarin ring system is nearly planar, with a maximum out-of-plane deviation of 0.032?(2)?Å. The dihedral angle between the benzene ring and the coumarin ring system is 32.41?(8)°. The crystal packing is stabilized by inter-molecular C-H?O inter-actions, generating C(8), C(10) and C(11) chains and an R(2) (2)(10) ring. The formyl group is disordered over two sets of sites, with occupancies of 0.548?(5) and 0.452?(5).

| S-EPMC3120547 | biostudies-literature

2,2,2-Trifluoro-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide.

Project description:In the title mol-ecule, C(12)H(8)F(3)NO(3), the trifluoro-methyl group is rotationally disordered over three orientations in a 0.5:0.3:0.2 ratio. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules related by translation into chains along the c axis. The crystal packing exhibits π-π inter-actions between the pyran rings of neighboring mol-ecules [centroid-centroid distance = 3.462 (4) Å] and short C⋯O contacts of 3.149 (4) Å.

| S-EPMC3343970 | biostudies-literature

2-Bromo-2-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide.

Project description:In the title compound C(14)H(14)BrNO(3), the coumarin ring system is almost planar (r.m.s. deviation = 0.008?Å) and an intra-molecular C-H?O inter-action generates an S(6) ring. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, with the C=O unit of the coumarin ring system acting as the acceptor group, generating [010] C(8) chains. The chain connectivity is reinforced by two C-H?O inter-actions.

| S-EPMC3007421 | biostudies-literature

(5,7-Dimethyl-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

Project description:In the title compound, C(17)H(19)NO(2)S(2), the 2H-chromene ring system is almost planar, with a maximum deviation of 0.044?(2)?Å, and the pyrrolidine ring adopts an envelope conformation. The dihedral angle between the 2H-chromene system and the planar part of the pyrrolidine ring is 83.65?(8)°. A weak intra-molecular C-H?S hydrogen bond occurs. The crystal structure features C-H?O hydrogen bonds and ?-? inter-actions, with a centroid-centroid distance of 3.5728?(16)?Å.

| S-EPMC3379197 | biostudies-literature

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbodithio-ate.

Project description:In the title compound, C(16)H(16)ClNO(2)S(2), the piperidine ring is in a chair conformation. In the coumarin ring system, the dihedral angle between the benzene and pyran rings is 3.5 (1)°. In the crystal, a weak C-H⋯O hydrogen bond links mol-ecules into chains along [001]. In addition, π-π stacking inter-actions are present involving the benzene and pyran rings, with a centroid-to-centroid distance of 3.712 (2) Å. The crystal studied is a nonmerohedral twin with refined components 0.221 (1) and 0.779 (1).

| S-EPMC3297927 | 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