Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Dimeth-oxy-2,3-dihydro-1H-isoindole-2-carbothio-amide.

ABSTRACT: In the mol-ecule of the title compound, C(11)H(14)N(2)O(2)S, the five-membered ring adopts an envelope conformation and an intramolecular N-H⋯O hydrogen bond occurs. Intra-molecular N-H⋯O, C-H⋯S and C-H⋯N hydrogen bonds result in the formation of two five- and one six-membered rings, having twisted conformations. In the crystal structure, inter-molecular N-H⋯O, N-H⋯S and C-H⋯S hydrogen bonds link the mol-ecules, forming polymeric sheets. The π-π contacts between the isoindole ring systems, [centroid-centroid distances = 3.5883 (8) and 4.0619 (8) Å] may further stabilize the structure. A C-H⋯π inter-actions also occur.

SUBMITTER: Maliha B

PROVIDER: S-EPMC2967958 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(E)-2-(3,4-Dimeth-oxy-benzyl-idene)-5,6-dimeth-oxy-2,3-dihydro-1H-inden-1-one.

Project description:In the title compound, C(20)H(20)O(5), the 2,3-dihydro-1H-indene ring system is essentially planar [maximum deviation = 0.010 (1) Å] and is inclined at an angle of 4.09 (4)° with respect to the phenyl ring. The C=C bond has an E configuration. In the crystal, the mol-ecules are linked into chains propagating in [102] via inter-molecular C-H⋯O hydrogen bonds. The crystal structure is further consolidated by C-H⋯π inter-actions.

| S-EPMC3009320 | biostudies-literature

5-(4-Meth-oxy-phen-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(16)H(16)N(4)OS, the dihedral angle between the pyridine and benzene rings is 81.08 (6)°. The pyrazole ring makes dihedral angles of 12.36 (7) and 87.96 (6)°, respectively, with the pyridine and benzene rings. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯S hydrogen bonds and a weak C-H⋯S inter-action into a layer parallel to the ab plane. Weak C-H⋯π and π-π inter-actions [centroid-centroid distances = 3.7043 (9) and 3.8120 (7) Å] are also observed.

| S-EPMC3239124 | biostudies-literature

(E)-2-(3-Chloro-benzyl-idene)-5,6-dimeth-oxy-2,3-dihydro-1H-inden-1-one.

Project description:In the title compound, C(18)H(15)ClO(3), the dihydro-indenone group makes a dihedral angle of 8.56 (6)° with the bezene ring. In the crystal, the mol-ecules are inter-connected into a three-dimensional network via inter-molecular C-H⋯O hydrogen bonds. Weak C-H⋯π and π⋯π [centroid-centroid distances 3.6598 (9)-3.6913 (9) Å] inter-actions are also observed.

| S-EPMC3008978 | biostudies-literature

2-(2,3-Dimethyl-phen-yl)-1H-isoindole-1,3(2H)-dione.

Project description:In the title compound, C(16)H(13)NO(2), the 2,3-dimethyl-phenyl group and the 1H-isoindole-1,3(2H)-dione group are essentially planar, with r.m.s. deviations of 0.006 and 0.013 Å, respectively, and are oriented at an angle of 78.19 (3)° with respect to each other. In the crystal, weak C-H⋯O inter-actions link the mol-ecules, forming a zigzag chain parallel to the b axis. Futhermore, C-H⋯π inter-actions are present between the C-H group of isoindole and the 2,3-dimethyl-phenyl benzene ring. The H atoms of the ortho-methyl group are statistically disordered over two positions. Such disorder might be related to the antagonism between intra-molecular steric repulsions and inter-molecular C-H⋯O inter-actions.

| S-EPMC3007846 | biostudies-literature

(E)-5,6-Dimeth-oxy-2-(pyridin-4-yl-methyl-idene)-2,3-dihydro-1H-inden-1-one.

Project description:The mol-ecule of the title compound, C(17)H(15)NO(3), is slightly twisted, with a dihedral angle of 12.12?(3)° between the dihydro-indenone group and the pyridine ring. In the crystal, mol-ecules are connected into layers parallel to the ab plane via inter-molecular C-H?O hydrogen bonds. Weak ?-? [centroid-centroid distance = 3.5680?(6)?Å] inter-actions are also observed.

| S-EPMC3009365 | biostudies-literature

3-(4-Chloro-phen-yl)-5-(4-eth-oxy-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide ethanol monosolvate.

Project description:The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent mol-ecule. In the mol-ecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the eth-oxy-phenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22?(7)°. The eth-oxy group is coplanar with the attached benzene ring [C-O-C-Cmeth-yl = 175.50?(11)° and r.m.s. deviation = 0.0459?(1)?Å for the nine non-H atoms]. In the crystal, the pyrazoline mol-ecules are linked by N-H?Oeth-oxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol mol-ecules by N-H?Oethanol and Oethanol-H?S hydrogen bonds. C-H?? inter-actions are also present.

| S-EPMC3629506 | biostudies-literature

4-[2-(2-Meth-oxy-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title mol-ecule, C(12)H(13)N(5)O(2)S, a bifurcated intra-molecular N-H?O(O) hydrogen bond forms two S(6) ring motifs. The benzene ring forms a dihedral angle of 14.36?(11)° with the pyrazole ring. In the crystal, pairs of N-H?S hydrogen bonds form centrosymmetric dimers, generating R(2) (2)(8) ring motifs, which stack along the b axis.

| S-EPMC3201502 | biostudies-literature

2-(2-Meth-oxy-phen-yl)-1H-isoindole-1,3(2H)-dione.

Project description:In the title compound, C(15)H(11)NO(3), the dihedral angle between the meth-oxy-benzene and isoindole ring systems is 70.21?(3)°. The meth-oxy C atom is close to being coplanar with its attached ring [deviation = 0.133?(2)?Å] and is oriented away from the isoindole moiety. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(10) loops. Further C-H?O inter-actions lead to (010) infinite sheets and weak aromatic ?-? stacking [centroid-centroid separations = 3.6990?(10) and 3.7217?(10)?Å] is also observed.

| S-EPMC3415027 | biostudies-literature

2-(2-{[4-Oxo-3-(2-phenyl-eth-yl)-3,4-dihydro-quinazolin-2-yl]sulfan-yl}eth-yl)-2,3-dihydro-1H-isoindole-1,3-dione.

Project description:In the title compound, C(26)H(21)N(3)O(3)S, the quinazolinyl group is essentially planar [r.m.s. deviation for the 10 non-H atoms = 0.057?Å]. The isoindoline-1,3-dione group is linked by an SCH(2)CH(2) chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH(2)CH(2) chain at the N atom adjacent to the carbonyl group. This results in a conformation with these substituents lying to either side of the central quinazolinyl unit, with the former being approximately parallel [dihedral angle = 4.93?(7)°], and the phenyl group being inclined [dihedral angle = 71.61?(9)°] to the central quinazolinyl fused-ring system. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?O inter-actions, involving all three carbonyl-O atoms, and ?-? inter-actions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330?(13)?Å].

| S-EPMC3393323 | biostudies-literature

4-(2,3-Dimeth-oxy-phen-yl)-1H-pyrrole-3-carbonitrile.

Project description:The asymmetric unit of the title compound, C(13)H(12)N(2)O(2), obtained in a search for analogs of the fungicide fludioxonil [systematic name: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile], contains two independent mol-ecules, A and B. The benzene and pyrrole rings are inclined to each other at 38.5 (1) and 29.3 (1)° in mol-ecules A and B, respectively. In the crystal, bifurcated N-H⋯(O,O) hydrogen bonds link A mol-ecules into chains along [001], while B mol-ecules are linked into layers parallel to the bc plane via bifurcated N-H⋯(N,N) hydrogen bonds.

| S-EPMC3344663 | 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