Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-{[7-fluoro-4-oxo-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-2-yl]sulfan-yl}acetate.

ABSTRACT: In the title compound, C(15)H(12)FN(3)O(3)S(2), the two six-membered rings are essentially coplanar, their mean plnes making a dihedral angle of 1.1?(2)°. The carbonyl C, the two attached non-fused C atoms and the S atom deviate from the plane of the benzene ring by -0.046?(5), -0.017?(5), 0.000?(6), 0.026?(4)?Å, respectively. The angle between the mean planes of the triazole ring and the sulfur heterocycle is 53.3?(1)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis.

SUBMITTER: Li Y

PROVIDER: S-EPMC3007513 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-{[7-fluoro-4-oxo-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-2-yl]sulfan-yl}acetate.

Li Yang Y Xiao Tao T Yu Guang-Yan GY Liu Dong-Liang DL

Acta crystallographica. Section E, Structure reports online 20100721 Pt 8

In the title compound, C(15)H(12)FN(3)O(3)S(2), the two six-membered rings are essentially coplanar, their mean plnes making a dihedral angle of 1.1 (2)°. The carbonyl C, the two attached non-fused C atoms and the S atom deviate from the plane of the benzene ring by -0.046 (5), -0.017 (5), 0.000 (6), 0.026 (4) Å, respectively. The angle between the mean planes of the triazole ring and the sulfur heterocycle is 53.3 (1)°. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules in ...[more]

PMID: 21588373

Similar Datasets

7-Diethyl-amino-2-propyl-sulfan-yl-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:In the title compound, C(18)H(22)N(4)OS(2), the six-membered rings are almost coplanar, showing a dihedral angle between the mean planes of 9.0 (4)°, while the triazol ring is nearly perpendicular to the thio-chromen-4-one unit, making an angle of 89.8 (4)°. In the crystal, C-H⋯N hydrogen bonds link the mol-ecules in a stacked arrangement along the c axis.

| S-EPMC3344555 | biostudies-literature

2-Ethyl-sulfanyl-7-fluoro-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:The asymmetric unit of the title compound, C(13)H(10)FN(3)OS(2), contains two independent mol-ecules, which differ slightly in the relative orientations of the triazole and ethyl-sulfanyl groups with respect to the planar thio-chromen-4-one frameworks. The dihedral angles between the mean planes of the triazole groups and the corresponding six-membered C(5)OS rings are 56.8 (1) and 52.9 (1)°, while the S-C-S-C dihedral angles are -11.7 (2) and -16.3 (2)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis. A weak intramolecular C-H⋯·O interaction results in the formation of a non-planar five-membered ring.

| S-EPMC3007947 | biostudies-literature

7-Fluoro-2-(prop-2-en-1-ylsulfan-yl)-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:The asymmetric unit of the title compound, C(14)H(10)FN(3)OS(2), contains two independent mol-ecules which differ in the relative orientations of the triazole and allyl-sulfanyl groups with respect to the planar thio-chromen-4-one frameworks. The N-N-C-C torsion angles are 128.2?(5) and -120.9?(5)°, while the C-S-C-S torsion angles are -17.4?(4) and 16.4?(4)°. In the crystal, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis.

| S-EPMC3151981 | biostudies-literature

3-[(4-Oxo-4H-thio-chromen-3-yl)meth-yl]-4H-thio-chromen-4-one.

Project description:The title mol-ecule, C19H12S2O2, lies on a twofold rotation axis. The thio-chromonone unit is essentially planar, with a maximum deviation of 0.0491?(14)?Å. The dihedral angle between the thio-chromenone ring systems is 64.48?(4)°. In the crystal, there are weak ?-? stacking inter-actions, with a centroid-centroid distance of 3.7147?(9)?Å.

| S-EPMC3588462 | biostudies-literature

3-(6-Fluoro-4-oxo-4H-chromen-3-yl)-3,4-dihydro-2H-1,2,4-benzothia-diazine-1,1-dione.

Project description:In the title compound, C(16)H(11)FN(2)O(4)S, the mean planes of the bicyclic chromone system and of the benzene ring of the benzothia-diazine derivative make a dihedral angle of 54.28?(5)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked into layers by N-H?O and C-H?O hydrogen bonds, generating an infinite two-dimensional network.

| S-EPMC3009151 | biostudies-literature

Ethyl 2-[2-(4-oxo-4H-chromen-2-yl)phenoxy]acetate.

Project description:In the title flavonoid derivative, C19H16O5, the chromene portion is planar (r.m.s. deviation = 0.022 Å) with the substituents lying closely to the same plane. The dihedral angle between its mean plane and that of the benzene ring is 4.9 (1)°. This planarity is due, in part, to the presence of a strong intramolecular C-H⋯O hydrogen bond and to two weak C-H⋯O contacts. In the crystal, neighboring molecules are linked by a C-H⋯O hydrogen bond and a C-H⋯π interaction, forming chains along the a-axis direction.

| S-EPMC6457468 | biostudies-literature

N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

| S-EPMC3213509 | biostudies-literature

2-{[5-(Adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfan-yl}-N,N-dimethyl-ethanamine.

Project description:In the title compound, C(17)H(28)N(4)S, the 1,2,4-triazole ring is nearly planar [maximum deviation = 0.005 (2) Å]. There are no significant hydrogen bonds observed in the crystal structure. The crystal studied was a non-merohedral twin, the refined ratio of twin components being 0.281 (3):0.719 (3).

| S-EPMC3344488 | 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). π-π inter-actions are observed between inversion-related aromatic rings [shortest centroid-centroid distance = 3.6300 (11) Å].

| S-EPMC3998360 | biostudies-literature

6,8-Dibromo-5-hydr-oxy-4-oxo-2-phenyl-4H-chromen-7-yl acetate.

Project description:In the title compound, C(17)H(10)Br(2)O(5), the chromene ring is almost planar with minimal puckering [total puckering amplitude = 0.067?(4)?Å]. The dihedral angle between chromeme ring system and phenyl ring is 3.7?(2)°. The crystal structure is stabilized by intermolecular C-H?O inter-actions and an intramolecular O-H?O hydrogen bond also occurs.

| S-EPMC2968645 | 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