Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(6-Meth-oxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

ABSTRACT: 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.

SUBMITTER: Mahabaleshwaraiah NM

PROVIDER: S-EPMC3344662 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(6-Meth-oxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

Mahabaleshwaraiah N M NM Kumar K Mahesh KM Kotresh O O Al-Eryani Waleed Fadl Ali WF Devarajegowda H C HC

Acta crystallographica. Section E, Structure reports online 20120428 Pt 5

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 ring ...[more]

PMID: 22590424

Similar Datasets

(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 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

(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

(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

(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

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

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

Project description:In the title compound, C(17)H(14)O(6)S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.016 (1) Å. The dihedral angle between the 2H-chromene and the benzene rings is 54.61 (5)°. The C atom of the meth-oxy group is close to coplanar with its attached ring [deviation = 0.082 (2) Å]. In the crystal, mol-ecules are connected via C-H⋯O hydrogen bonds, forming sheets lying parallel to the bc plane. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3239087 | biostudies-literature

(2-Oxo-2H-benzo[h]chromen-4-yl)methyl morpholine-4-carbodithio-ate.

Project description:In the title compound, C(19)H(17)NO(3)S(2), the morpholine ring is in a chair conformation. In the coumarin ring system, the dihedral angle between the benzene and pyran rings is 3.9?(1)°. In the crystal, weak C-H?O inter-actions link the mol-ecules into corrugated layers parallel to (102). The crystal packing also exhibits ?-? inter-actions, with distances of 3.644?(1) and 3.677?(1)?Å between the centroids of the benzene rings of neighbouring mol-ecules.

| S-EPMC3344054 | biostudies-other

2-Oxo-2H-chromen-4-yl 4-meth-oxy-benzoate.

Project description:In the title mol-ecule, C17H12O5, the chromen-2-one ring and the 4-meth-oxy-benzoate side chain are inclined to one another at a dihedral angle of 69.82?(9)°. The crystal structure features parallel sheets of centrosymmetric R2(2)(6) dimers joined by a C(7) chain, resulting in centrosymetric tetra-mers of hydrogen-bonded mol-ecules with graph-set motif R4(4)(40). These centrosymetric tetra-mers are connected by a pair of hydrogen bonds described by an R2(2)(8) ring motif and a C(7) chain via C-H?O inter-actions. In the structure, there are also ?-? stacking inter-actions between chromene benzene and the six-membered heterocyclic rings [centroid-centroid distance = 3.691?(2)?Å] and weak C=O?? inter-actions [O?(ring centroid) distance = 3.357?(3)?Å].

| S-EPMC3589019 | biostudies-literature

(3-Oxo-3H-benzo[f]chromen-1-yl)methyl piperidine-1-carbodithio-ate.

Project description:In the title compound, C(20)H(19)N O(2)S(2),the 3Hbenzo-chromene ring system is nearly planar, with a maximum deviation of 0.036?(2)?Å, and the piperidine ring adopts a chair conformation: the bond-angle sum for its N atom is 358.7°. The dihedral angle between the 3H-benzo[f]chromene ring and the piperidine ring is 89.07?(8)°. In the crystal, C-H?O hydrogen bonds lead to [010] C(6) chains and weak aromatic ?-? inter-actions between the fused pyran ring and fused benzene ring of benzochromene [centroid-centroid distance = 3.652?(1)?Å] are also observed.

| S-EPMC3515261 | 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