Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl N-{4-[(4-meth-oxy-phen-oxy)meth-yl]-2-oxo-2H-chromen-7-yl}carbamate.

ABSTRACT: In the title compound, C(19)H(17)NO(6), the dihedral angle between the 2H-chromene ring system and benzene ring is 5.34?(6)°. A short intra-molecular C-H?O contact occurs. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, generating C(8) chains propagating in [010]. The chains are linked by C-H?O inter-actions and the packing also exhibits ?-? stacking inter-actions between benzene and pyran rings, with a centroid-centroid distance of 3.676?(9)?Å.

SUBMITTER: Kumar KM

PROVIDER: S-EPMC3379323 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl N-{4-[(4-meth-oxy-phen-oxy)meth-yl]-2-oxo-2H-chromen-7-yl}carbamate.

Kumar K Mahesh KM Mahabaleshwaraiah N M NM Kotresh O O Jeyaseelan S S Devarajegowda H C HC

Acta crystallographica. Section E, Structure reports online 20120516 Pt 6

In the title compound, C(19)H(17)NO(6), the dihedral angle between the 2H-chromene ring system and benzene ring is 5.34 (6)°. A short intra-molecular C-H⋯O contact occurs. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, generating C(8) chains propagating in [010]. The chains are linked by C-H⋯O inter-actions and the packing also exhibits π-π stacking inter-actions between benzene and pyran rings, with a centroid-centroid distance of 3.676 (9) Å. ...[more]

PMID: 22719521

Similar Datasets

(6-Meth-oxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

Project description:In the title compound, C(16)H(17)NO(3)S(2), the 2H-chromene ring is close to being planar [maximum deviation = 0.034?(2)?Å] and the pyrrolidine ring is twisted about the C-C bond opposite the N atom. The dihedral angle between the ring-system planes is 75.24?(16)° and an intra-molecular C-H?S inter-action occurs. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds and the packing also exhibits ?-? inter-actions, with a distance of 3.6106?(13)?Å between the centroids of the benzene rings of neighbouring mol-ecules.

| S-EPMC3344662 | biostudies-literature

2-Oxo-2H-chromen-4-yl 4-meth-oxy-benzoate.

Project description:In the title mol-ecule, C17H12O5, the chromen-2-one ring and the 4-meth-oxy-benzoate side chain are inclined to one another at a dihedral angle of 69.82?(9)°. The crystal structure features parallel sheets of centrosymmetric R2(2)(6) dimers joined by a C(7) chain, resulting in centrosymetric tetra-mers of hydrogen-bonded mol-ecules with graph-set motif R4(4)(40). These centrosymetric tetra-mers are connected by a pair of hydrogen bonds described by an R2(2)(8) ring motif and a C(7) chain via C-H?O inter-actions. In the structure, there are also ?-? stacking inter-actions between chromene benzene and the six-membered heterocyclic rings [centroid-centroid distance = 3.691?(2)?Å] and weak C=O?? inter-actions [O?(ring centroid) distance = 3.357?(3)?Å].

| S-EPMC3589019 | biostudies-literature

(6-Meth-oxy-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbodi-thio-ate.

Project description:In the title compound, C17H19NO3S2, the maximum deviation of atoms in the 2H-chromene ring system is 0.0097?(14)?Å and the piperidine ring adopts a chair conformation. The dihedral angle between the 2H-chromene ring and the piperidine ring (all atoms) is 87.59?(8)°. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R 2 (2)(22) loops. Further C-H?O hydrogen bonds link the dimers into [110] chains and weak aromatic ?-? stacking [shortest centroid-centroid distance = 3.824?(8)?Å] is also observed.

| S-EPMC3884338 | biostudies-literature

N-[4-(7-Meth-oxy-2-oxo-2H-chromen-8-yl)-2-methyl-butan-2-yl]propionamide.

Project description:In the crystal structure of the title osthol derivative, C(18)H(23)NO(4), mol-ecules are linked by N-H?O hydrogen bonds into an infinite chain running parallel to the c axis. The CH(3)CH(2)- atoms of the propionamide group are disordered over two sets of sites with refined occupancies of 0.689?(12) and 0.311?(12).

| S-EPMC3200791 | biostudies-literature

Ethyl (4-{[(di-ethyl-carbamo-thio-yl)sulfan-yl]meth-yl}-2-oxo-2H-chromen-7-yl)carbamate.

Project description:In the title compound, C18H22N2O4S2, the 2H-chromene ring system is essentially planar (r.m.s. deviation = 0.012?Å). The mol-ecular conformation is stabilized by a C-H?O hydrogen bond. In the crystal, N-H?S and C-H?O hydrogen bonds occur, the former enclosing an R (2) 2(22) ring motif, and lead to the formation of a two-dimensional slab-like network lying parallel to (10-1). ?-? inter-actions are observed between inversion-related aromatic rings [shortest centroid-centroid distance = 3.6300?(11)?Å].

| S-EPMC3998360 | biostudies-literature

Crystal structure of the tri-ethyl-ammonium salt of 3-[(4-hy-droxy-3-meth-oxy-phen-yl)(4-hy-droxy-2-oxo-2H-chromen-3-yl)meth-yl]-2-oxo-2H-chromen-4-olate.

Project description:The reaction between 3,3'-[(3-meth-oxy-4-hy-droxy-phen-yl)methanedi-yl]bis-(4-hy-droxy-2H-chromen-2-one) and tri-ethyl-amine in methanol yielded the title compound tri-ethyl-ammonium 3-[(4-hy-droxy-3-meth-oxy-phen-yl)(4-hy-droxy-2-oxo-2H-chromen-3-yl)meth-yl]-2-oxo-2H-chromen-4-olate, C6H16N+·C26H17O8- or (NHEt3)+(C26H17O8)-, which crystallized directly from its methano-lic mother liquor. The non-deprotonated coumarol substituent shares its H atom with the deprotonated coumarolate substituent in a short negative charge-assisted hydrogen bond in which the freely refined H atom is moved from its parent O atom towards the acceptor O atom, elongating the covalent O-H bond to 1.18?(3)?Å. The respective H atom can therefore be described as being shared by two alcohol O atoms, culminating in the formation of an eight-membered ring.

| S-EPMC5947787 | biostudies-literature

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-(2-Meth-oxy-5-methyl-phen-yl)-2H-benzotriazole.

Project description:In the title mol-ecule, C(14)H(13)N(3)O, the dihedral angle between the mean planes of the benzotriazole ring system and the benzene ring is 57.8 (2)°.

| S-EPMC3007938 | biostudies-literature

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

Methyl N-({[2-(2-meth-oxy-acetamido)-4-(phenyl-sulfan-yl)phen-yl]amino}[(meth-oxy-carbonyl)imino]methyl)carbamate.

Project description:In the title compound, C(20)H(22)N(4)O(6)S, the phenyl and benzene rings form a dihedral angle of 58.75?(5)°. Intra-molecular N-H?O and N-H?N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, mol-ecules are linked via N-H?O, N-H?N, C-H?S and C-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane.

| S-EPMC3297308 | 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