Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Kumar KM

PROVIDER: S-EPMC3884338 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Kumar K Mahesh KM Vinduvahini M M Mahabhaleshwaraiah N M NM Kotresh O O Devarajegowda H C HC

Acta crystallographica. Section E, Structure reports online 20131023 Pt 11

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 = ...[more]

PMID: 24454114

Similar Datasets

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodi-thio-ate.

Project description:In the title compound, C15H14ClNO2S2, the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.0133?(10)?Å. Three C atoms and their attached H atoms of the pyrrolidine ring are disordered [occupany ratio 0.874?(7):0.126?(7)] with both disorder components adopting a twisted conformation. The dihedral angle between the 2H-chromene ring system and the major occupancy component of the pyrrolidine ring is 89.45?(7)°. In the crystal, inversion dimers linked by pairs of C-H?S and C-H?O inter-actions generate R (2) 2(24) and R (2) 2(10) loops, respectively. Further C-H?O hydrogen bonds link the dimers into [100] chains. C-H?? inter-actions also occur and there is very weak ?-? stacking [inter-planar spacing = 3.650?(5)?Å; centroid-centroid distance = 4.095?(7)?Å] between inversion-related chloro-benzene rings.

| S-EPMC3884339 | biostudies-literature

2-Oxo-2-(2-oxo-2H-chromen-3-yl)ethyl pyrrolidine-1-carbodi-thio-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C16H15NO3S2, in which the pyrrolidine rings adopt envelope conformations, with a methyl-ene C atom as the flap. The dihedral angles betweeen the near-planar 2H-chromene ring systems [maximum deviations = 0.0167?(20) and 0.0136?(19)?Å] and the pyrrolidine rings (all atoms) are 83.83?(11) and 82.43?(11)°. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds occur for one of the mol-ecules. Further C-H?O links involving both mol-ecules generate a three-dimensional network.

| S-EPMC3884401 | 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

Crystal structure of (7-methyl-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbo-di-thio-ate.

Project description:In the title compound, C17H19NO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.0383 (28) Å, and the piperidine ring adopts a chair conformation. The 2H-chromene ring makes dihedral angles of 32.89 (16) and 67.33 (8)°, respectively, with the mean planes of the piperidine ring and the carbodi-thio-ate group. In the crystal, C-H⋯O and weak C-H⋯S hydrogen bonds link the mol-ecules into chains along [001]. The crystal structure also features C-H⋯π and π-π inter-actions, with a centroid-centroid distance of 3.7097 (17) Å.

| S-EPMC4571421 | 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 ?-? 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

(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

Crystal structure of (7-fluoro-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodi-thio-ate.

Project description:In the title compound, C15H14FNO3S2, the 2H-chromene ring system is close to being planar (r.m.s. deviation = 0.024?Å) and the morpholine ring adopts a chair conformation. The dihedral angle between the 2H-chromene ring system and the morpholine ring (all atoms) is 88.21?(11)°. In the crystal, inversion dimers linked by pairs of very weak C-H?F hydrogen bonds generate R 2 (2)(8) loops; C-H?O hydrogen bonds connect the dimers into [010] chains. Weak aromatic ?-? stacking inter-actions between the pyran rings of the chromene systems [centroid-centroid distance = 3.6940?(16)?Å] are also observed.

| S-EPMC4719885 | biostudies-other

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl di-ethyl-carbamodi-thio-ate.

Project description:In the title compound, C15H16ClNO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.023?(2)?Å. In the crystal, C-H?O hydrogen bonds give R 2 (1)(7) motifs, which generate [100] chains. C-H?? and ?-? inter-actions between chromene moieties [shortest ring centroid-centroid distance = 3.6199?(13)?Å] consolidate the packing.

| S-EPMC3884430 | biostudies-literature

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 ?-? stacking inter-actions between benzene and pyran rings, with a centroid-centroid distance of 3.676?(9)?Å.

| S-EPMC3379323 | 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 ?-? inter-actions occur between fused benzene rings of the chromene system [shortest centroid-centroid distance = 3.5487?(8)?Å].

| S-EPMC3569253 | biostudies-other

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