Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (6-bromo-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodi-thio-ate.

ABSTRACT: 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].

SUBMITTER: Kumar KM

PROVIDER: S-EPMC4518962 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of (6-bromo-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodi-thio-ate.

Kumar K Mahesh KM Roopashree K R KR Vinduvahini M M Kotresh O O Devarajegowda H C HC

Acta crystallographica. Section E, Crystallographic communications 20150613 Pt 7

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 pac ...[more]

PMID: 26279923

Similar Datasets

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 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

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

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

| S-EPMC3569253 | 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

Crystal structure of (7-chloro-2-oxo-2H-chromen-4-yl)methyl N,N-di-methyl-carbamodi-thio-ate.

Project description:In the title compound, C13H12Cl N O2S2, the 2H-chromene ring system is almost planar, with a maximum deviation of 0.005 (2) Å. The packing features C-H⋯S hydrogen bonds and π-π inter-actions between fused benzene rings of chromene [shortest centroid-centroid distances = 3.6553 (13) and 3.5551 (13) Å].

| S-EPMC4438814 | 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

(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-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

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