Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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).

SUBMITTER: Amirthasanjeevi L

PROVIDER: S-EPMC3200791 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Amirthasanjeevi L L Ravi Kumar K K Rajan S S SS

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

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). ...[more]

PMID: 22065623

Similar Datasets

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

Project description: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.

| S-EPMC3379323 | 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⋯π inter-actions are also observed.

| S-EPMC3239087 | biostudies-literature

(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 π-π 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

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

Project description:In the title compound, C(16)H(17)NO(4)S(2), the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.070 (1) Å, and the morpholine ring adopts a chair conformation; the bond-angle sum for its N atom is 357.9°. The dihedral angle between the the 2H-chromene ring and the best plane through the morpholine ring is 89.09 (6)°. An intra-molecular C-H⋯S hydrogen bond occurs. In the crystal, C-H⋯O hydrogen bonds generate R(2) (2)(8) rings and π-π inter-actions occur between fused benzene rings of the chromene system [shortest centroid-centroid distance = 3.5487 (8) Å].

| S-EPMC3569253 | 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 π-π stacking inter-actions between chromene benzene and the six-membered heterocyclic rings [centroid-centroid distance = 3.691 (2) Å] and weak C=O⋯π 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 π-π stacking [shortest centroid-centroid distance = 3.824 (8) Å] is also observed.

| S-EPMC3884338 | biostudies-literature

4-(7-Acet-oxy-6-meth-oxy-4-methyl-2-oxo-2H-chromen-3-yl)phenyl acetate.

Project description:The title compound, C(21)H(18)O(7), is an important inter-mediate in the synthesis of 3-(4-hydroxy-phen-yl)-4-methyl-6-meth-oxy-7-hydroxy-coumarin, which is a nonsteroidal analogue of 2-methoxy-estradiol (2-ME). The substituent benzene ring is not in the same plane as the coumarin ring system, with a dihedral angle of 66.88 (10)°. There are some weak inter-molecular C-H⋯O inter-actions. One carbonyl O atom is disordered over two sites, with occupancies of 0.6 and 0.4.

| S-EPMC2961866 | 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

6-Chloro-4-(4-methyl-phen-oxy-meth-yl)-2H-chromen-2-one.

Project description:In the title compound, C(17)H(13)ClO(3), the coumarin and phen-oxy moieties are essentially co-planar, making a dihedral angle of 1.99 (7)°. The phen-oxy moiety is oriented anti-periplanar with respect to the coumarin ring as indicated by the C-C-O-C angle of -179.97 (16)°. In the crystal, the sheet-like packing is stabilized by inter-molecular C-H⋯O and C-H⋯Cl hydrogen bonds.

| S-EPMC3151822 | biostudies-literature

2-Oxo-4-trifluoro-meth-yl-2H-chromen-7-yl 2-bromo-2-methyl-propano-ate.

Project description:In the title compound, C(14)H(10)BrF(3)O(4), the coumarin ring system is almost plannar (r.m.s. deviation = 0.025 Å) and a short C-H⋯F contact occurs. The propano-ate fragment is orientated almost perpendicular to the ring [dihedral angle = 71.80 (12)°]. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, generating [100] chains.

| S-EPMC3006816 | 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