Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[2-(Benzyl-sulfan-yl)acet-yl]-3,4-dihydro-quinoxalin-2(1H)-one.

ABSTRACT: In the title compound, C(17)H(16)N(2)O(2)S, the pyrazinone ring is non-planar (r.m.s. deviation = 0.1595?Å), with maximum deviations for the 4-position N atom and the adjacent non-fused-ring C atom of 0.2557?(15) and -0.2118?(16)?Å, respectively. The dihedral angle between the benzyl ring and pyrazinone rings is 30.45?(18)°. Inter-molecular N-H?O hydrogen-bonding inter-actions forms inversion dimers which lead to eight-membered R(2) (2)(8) ring motifs. The dimers are further connected by C-H?O inter-actions.

SUBMITTER: Nasir W

PROVIDER: S-EPMC3099835 | biostudies-other | 2011 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-[2-(Benzyl-sulfan-yl)acet-yl]-3,4-dihydro-quinoxalin-2(1H)-one.

Nasir Waqar W Munawar Munawar Ali MA Nadeem Sohail S Amjad Rana R Adnan Ahmad A

Acta crystallographica. Section E, Structure reports online 20110312 Pt 4

In the title compound, C(17)H(16)N(2)O(2)S, the pyrazinone ring is non-planar (r.m.s. deviation = 0.1595 Å), with maximum deviations for the 4-position N atom and the adjacent non-fused-ring C atom of 0.2557 (15) and -0.2118 (16) Å, respectively. The dihedral angle between the benzyl ring and pyrazinone rings is 30.45 (18)°. Inter-molecular N-H⋯O hydrogen-bonding inter-actions forms inversion dimers which lead to eight-membered R(2) (2)(8) ring motifs. The dimers are further connected by C-H⋯O i ...[more]

PMID: 21754130

Similar Datasets

4-[(2,5-Dimethyl-anilino)acet-yl]-3,4-di-hydro-quinoxalin-2(1H)-one.

Project description:In the title compound, C(18)H(19)N(3)O(2), the dihedral angle between the benzene rings is 20.47?(10)° and an intra-molecular N-H?O hydrogen bond occurs, generating an S(5) ring. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds lead to R(2) (2)(8) loops.

| S-EPMC2971779 | biostudies-literature

1-Benzyl-3-methyl-quinoxalin-2(1H)-one.

Project description:The asymmetric unit of the title compound, C(16)H(14)N(2)O, contains three independent mol-ecules. The dihedral angles between the quinoxaline and phenyl planes in the three mol-ecules are 82.58?(8), 85.66?(9) and 85.36?(9)°. The crystal packing is stabilized by C-H?O and C-H?N hydrogen bonds.

| S-EPMC3007303 | biostudies-literature

1-Benzyl-3-phenyl-quinoxalin-2(1H)-one.

Project description:The ten-membered fused ring system in the title compound, C(21)H(16)N(2)O(2), is planar (r.m.s. deviation = 0.03?Å). The phenyl substituent is aligned at 15.1?(1)° with respect to the mean plane through this system, whereas the phenyl ring of the benzyl substitutent is aligned at 84.4?(1)°.

| S-EPMC2971429 | 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

Ethyl 3-(3-oxo-3,4-dihydro-quinoxalin-2-yl)propano-ate.

Project description:In the title compound, C(13)H(14)N(2)O(3), the fused ring system is almost planar (r.m.s. deviation = 0.015?Å). The r.m.s. deviation for all the non-H atoms of the mol-ecule is 0.065Å. In the crystal, N-H?O and C-H?O hydrogen bonds generate polymeric chains along the b axis containing alternating centrsymmetric R(2) (2)(8) and R(2) (2)(20) loops.

| S-EPMC3011385 | biostudies-literature

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

5-Benzoyl-4-(4-fluoro-phen-yl)-3,4-dihydro-pyrimidin-2(1H)-one.

Project description:In the title mol-ecule, C(17)H(13)FN(2)O(2), the 3,4-dihydro-pyrimidine ring adopts a flattened sofa conformation with the flap atom (which bears the fluoro-phenyl substituent) deviating from the plane defined by the remaining five ring atoms by 0.281?(2)?Å. This plane forms dihedral angles of 85.98?(6) and 60.63?(6)° with the 4-fluoro-phenyl and benzoyl-phenyl rings, respectively. The dihedral angle between the 4-fluoro-phenyl group and the benzene ring is 71.78?(6)°. In the crystal, N-H?O hydrogen bonds link mol-ecules into inversion dimers that are further connected by another N-H?O inter-action into a two-dimensional supra-molecular structure parallel to (101).

| S-EPMC3569257 | biostudies-literature

3-Isopropyl-1-{2-[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]acet-yl}-2,6-di-phenyl-piperidin-4-one hemihydrate.

Project description:In the title compound, C24H27N5O2S·0.5H2O, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend dihedral angles of 69.7?(1) and 88.7?(1)° with the best plane through the piperidine moiety. In the crystal, symmetry-related mol-ecules are linked through a network of C-H?O and C-H?N inter-actions, the former connecting them into zigzag chains along the c-axis direction and the latter forming an R (2) 2(4)motif. The dimer formation (C-H?N) and the repetition of symmetry-related molecules (C-H?O) along the b-axis direction stabilize the packing mode. The water mol-ecule is located on a twofold rotation axis.

| S-EPMC3884276 | biostudies-literature

(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?? inter-actions.

| S-EPMC3009320 | biostudies-literature

1-Benzyl-2,3-dihydro-quinolin-4(1H)-one.

Project description:In the title compound, C(16)H(15)NO, the two aromatic rings are approximately perpendicular; the carbonyl group is twisted out of the adjacent benzene ring by 14.8?(2)°. In the heterocyclic ring, the C atom linked to the carbonyl group and the C atom linked to the N atom have opposite deviations of 0.467?(5) and 0.184?(4)?Å, respectively, from the plane of the benzene ring. The N atom lies approximately in the plane of the phenyl ring. There are no conventional hydrogen bonds; the packing of mol-ecules in the crystal structure is stabilized by van der Waals forces.

| S-EPMC2960188 | biostudies-literature

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