Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(3-Nitro-phen-yl)-3-(phenyl-sulfon-yl)but-3-en-2-one.

ABSTRACT: The C=C double bond in the title mol-ecule, C(16)H(13)NO(5)S, has an E configuration. The crystal structure is stabilized by C-H?O hydrogen bonds. There is also a weak C-H??-ring inter-action in the structure.

SUBMITTER: Wang Y

PROVIDER: S-EPMC2960772 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(3-Nitro-phen-yl)-3-(phenyl-sulfon-yl)but-3-en-2-one.

Wang Yongjiang Y Pei Wen W

Acta crystallographica. Section E, Structure reports online 20080229 Pt 3

The C=C double bond in the title mol-ecule, C(16)H(13)NO(5)S, has an E configuration. The crystal structure is stabilized by C-H⋯O hydrogen bonds. There is also a weak C-H⋯π-ring inter-action in the structure. ...[more]

PMID: 21201971

Similar Datasets

(E)-1-(4-Nitro-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)NO(3), the configuration of the keto group with respect to the olefinic double bond is s-cis. The two benzene rings form a dihedral angle of 5.00?(5)°. The mol-ecules are linked into a two-dimensional network parallel to (04) by C-H?O hydrogen bonds.

| S-EPMC2970181 | biostudies-literature

N-(2-Nitro-phenyl-sulfon-yl)-N-(4-nitro-phenyl-sulfon-yl)methyl-amine.

Project description:In the crystal structure of the title compound, C(13)H(11)N(3)O(8)S(2), mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into zigzag chains running parallel to the c axis. Centrosymmetrically related chains are further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.749?(3)?Å] involving adjacent 4-nitro-benzene rings. Intra-molecular C-H?O hydrogen bonds are also present.

| S-EPMC2959441 | biostudies-literature

2-(4-Chloro-phen-yl)-5-(cyclo-hex-1-en-1-yl)-3-(4-methyl-phenyl-sulfon-yl)-1-phenyl-imidazolidin-4-one.

Project description:In the title compound, C(28)H(27)ClN(2)O(3)S, the central imidazolidine ring adopts an envelope conformation with the C atom bearing the chloro-phenyl ring at the flap. The geometry around the S atom is distorted tetra-hedral. Three methyl-ene groups of the cyclo-hexene ring are disordered over two sets of sites [site occupancies = 0.562?(10) and 0.438?(10)]. The crystal packing is stabilized by C-H?? inter-actions.

| S-EPMC3213516 | biostudies-literature

(E)-3-(4-Methyl-phen-yl)-1-(4-nitro-phenyl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(16)H(13)NO(3), contains two independent mol-ecules related approximately by a pseudo-twofold rotation axis. The dihedral angle between the nitro-benzene and methyl-phenyl rings is 42.18?(6)° in one mol-ecule and 12.97?(6)° in the other. In both mol-ecules, the nitro group is slightly twisted away from the attached benzene ring. In the crystal structure, the mol-ecules are stacked along the b axis and are linked via C-H?O and C-H?? inter-actions.

| S-EPMC2961424 | biostudies-literature

(E)-3-(2-Nitro-phen-yl)-1-{1-phenyl-sulfonyl-2-[(phenyl-sulfon-yl)meth-yl]-1H-indol-3-yl}prop-2-en-1-one.

Project description:In the title compound, C(30)H(22)N(2)O(7)S(2), the configuration about the propene C=C bond is E. The indole unit is essentially planar, with a maximum deviation of 0.031?(3)?Å. The dihedral angle between the planes of the phenyl rings of the two phenyl-sulfonyl groups is 80.95?(19)°. The central prop-2-ene-1-one group is oriented at a dihedral angle of 44.26?(11)° with respect to the nitro-phenyl ring and at 39.24?(8)° with respect to the indole unit. The S atoms are in a distorted tetra-hedral configuration. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of C-H?O hydrogen bonds with an R(2) (2)(24) graph-set motif. The crystal structure is stabilized by further C-H?O inter-actions. Short intra-molecular C-H?O contacts result in several S(6) rings.

| S-EPMC3254289 | biostudies-other

(2E)-1-(2,4-Dichloro-phen-yl)-3-[3-(4-nitro-phen-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one.

Project description:In the title compound, C(24)H(15)Cl(2)N(3)O(3), the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780?Å), but the mean planes of the two components are inclined at an angle of 9.95?(7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95?(7), 24.54?(6) and 43.02?(6)° with the mean planes of the different benzene rings. In the crystal, C-H?O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest inter-centroid distance between two aromatic systems is 3.5455?(7)?Å and is apparent between two pyrazole systems. Further ?-? inter-actions are manifest between a pair of 4-nitro-phenyl rings [centroid-to-centroid distance = 3.6443?(7)?Å] and a pair of 2,4-dichloro-phenyl rings [centroid-to-centroid distance = 3.7797?(7)?Å].

| S-EPMC3295416 | biostudies-literature

1-(3-Meth-oxy-phen-yl)-2-(phenyl-sulfon-yl)ethan-1-one.

Project description:In the title compound, C(15)H(14)O(4)S, the dihedral angle between the benzene and phenyl rings is 88.74?(10)°. In the crystal, mol-ecules are linked into a three-dimensional network by C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances = 3.6092?(13)-3.8651?(13)?Å].

| S-EPMC3415004 | biostudies-literature

Methyl (R)-2-(2-chloro-phen-yl)-2-(3-nitro-phenyl-sulfon-yloxy)acetate.

Project description:The reaction between methyl (R)-2-(2-chloro-phen-yl)-2-hy-droxy-acetate and 3-nitro-benzene-sulfonyl chloride gave the title compound, C(15)H(12)ClNO(7)S, which is a promising inter-mediate for the synthesis of Clopidrogel, an anti-platelet drug used in the prevention of strokes and heart attacks. In the crystal, mol-ecules are linked through C-H?O interactions, and there is also a short Cl?O contact present [Cl?O = 3.018?(2)?Å].

| S-EPMC3379285 | biostudies-literature

Crystal structure of (3E)-3-[(4-nitro-phen-oxy)-meth-yl]-4-phenyl-but-3-en-2-one.

Project description:In the title compound, C17H15NO4, the conformation about the C=C double bond [1.348 (2) Å] is E with the ketone group almost co-planar [C-C-C-C torsion angle = 7.2 (2)°] but the phenyl group twisted away [C-C-C-C = 160.93 (17)°]. The terminal aromatic rings are almost perpendicular to each other [dihedral angle = 81.61 (9)°] giving the mol-ecule an overall U-shape. The crystal packing feature benzene-C-H⋯O(ketone) contacts that lead to supra-molecular helical chains along the b axis. These are connected by π-π inter-actions between benzene and phenyl rings [inter-centroid distance = 3.6648 (14) Å], resulting in the formation of a supra-molecular layer in the bc plane.

| S-EPMC4186193 | biostudies-literature

(2E)-1-(4-Chloro-phen-yl)-3-(4-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1?(7)°. The nitro group makes a dihedral angle of 12.5?(3)° with the benzene ring to which it is attached. In the crystal, weak C-H?O inter-actions link the mol-ecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060?(9):0.3939?(1).

| S-EPMC3648313 | 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