Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Kumar KM

PROVIDER: S-EPMC3884401 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Kumar K Mahesh KM Mahabhaleshwaraiah N M NM Kotresh O O Roopashree K R KR Devarajegowda H C HC

Acta crystallographica. Section E, Structure reports online 20130803 Pt 9

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. Furthe ...[more]

PMID: 24427024

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

(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 ?-? stacking [shortest centroid-centroid distance = 3.824?(8)?Å] is also observed.

| S-EPMC3884338 | 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

(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

(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

(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

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

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

2-Oxo-2-(2-oxo-2H-chromen-3-yl)ethyl di-ethyl-dithio-carbamate.

Project description:In the title compound, C16H17NO3S2, the dihedral angles between the O/C/C/S group and the 2H-chromene ring system and the thio-carbamate group are 14.46?(9) and 83.30?(9)°, respectively. The bond-angle sum at the N atom is 360.0°. One of the methyl C atoms lies above the thio-carbamate plane and one lies below it [deviations = 1.264?(3) and -1.147?(3)?Å, respectively]. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R 2 (2)(10) loops. Weak aromatic ?-? stacking inter-actions [shortest centroid-centroid distance = 3.8138?(11)?Å] are also observed.

| S-EPMC3884423 | biostudies-literature

Ethyl 2-[(2-oxo-2H-chromen-7-yl)-oxy]acetate.

Project description:In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026 Å) forms a dihedral angle of 81.71 (6)° with the mean plane of ethyl 2-hy-droxy-acetate moiety (r.m.s deviation = 0.034 Å). In the crystal, C-H⋯O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.

| S-EPMC3629532 | 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