Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Li HD

PROVIDER: S-EPMC3343970 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

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. π-π 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

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, π-π 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⋯π [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-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

3-{1-[2-(2-Chloro-phen-yl)hydrazinyl-idene]-2,2,2-trifluoro-eth-yl}-7-diethyl-amino-2H-chromen-2-one.

Project description:The title compound, C(21)H(19)ClF(3)N(3)O(2), has a structure related to other coumarin derivatives that have been used as fluorescent probes of metal ions. The dihedral angle between the coumarin ring system and the chlorobenzene ring is 42.99 (9)°. Intra-molecular hydrogen bonding occurs via N-H⋯O and N-H⋯Cl inter-actions, generating S(7) and S(5) rings, respectively. The crystal packing is stabilized by weak C-H⋯O hydrogen bonds.

| S-EPMC3200584 | 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

2-Oxo-2H-chromen-4-yl propionate.

Project description:In the title compound, C12H10O4, the atoms of the 2-oxo-2H-chromene ring system and the non-H atoms of the 4-substituent all lie on a crystallographic mirror plane. The mol-ecular structure exhibits an intra-molecular C-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, mol-ecules form R 3 (2)(12) trimeric units via C-H⋯O inter-actions which propagate into layers parallel to the ac plane. These layers are linked by weak C-H⋯O inter-actions along the [010] direction, generating a three-dimensional network.

| S-EPMC3770394 | 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

(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

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