Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Haridharan N

PROVIDER: S-EPMC3007421 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Haridharan N N Ramkumar V V Dhamodharan R R

Acta crystallographica. Section E, Structure reports online 20100714 Pt 8

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. ...[more]

PMID: 21588321

Similar Datasets

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

Crystal structure of (6-bromo-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodi-thio-ate.

Project description:In the title compound, C15H14BrNO3S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.034 (2) Å, and the morpholine ring adopts a chair conformation. The dihedral angle between best plane through the 2H-chromene ring system and the morpholine ring is 86.32 (9)°. Intra-molecular C-H⋯S hydrogen bonds are observed. In the crystal, inversion-related C-H⋯S and C-H⋯O inter-actions generate R 2 (2)(10) and R 2 (2)(8) rings patterns, respectively. In addition, the crystal packing features π-π inter-actions between fused benzene rings [centroid-centroid distance = 3.7558 (12) Å].

| S-EPMC4518962 | biostudies-literature

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

Project description: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.

| S-EPMC3344128 | 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

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

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-other

(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