Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Bromo-1-phenyl-ethanone.

ABSTRACT: The title compound, C(8)H(7)BrO, is a halogenated derivative of acetophenone. The mol-ecule shows noncrystallographic C(s) symmetry. The intra-cyclic C-C-C angles cover the range 118.8?(2)-120.4?(3)°. In the crystal structure, C-H?O contacts connect the mol-ecules into undulating sheets perpendicular to the crystallographic c axis.

SUBMITTER: Betz R

PROVIDER: S-EPMC3089288 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Bromo-1-phenyl-ethanone.

Betz Richard R McCleland Cedric C Marchand Harold H

Acta crystallographica. Section E, Structure reports online 20110422 Pt 5

The title compound, C(8)H(7)BrO, is a halogenated derivative of acetophenone. The mol-ecule shows noncrystallographic C(s) symmetry. The intra-cyclic C-C-C angles cover the range 118.8 (2)-120.4 (3)°. In the crystal structure, C-H⋯O contacts connect the mol-ecules into undulating sheets perpendicular to the crystallographic c axis. ...[more]

PMID: 21754506

Similar Datasets

(1E)-1-(3-Bromo-phen-yl)ethanone 2,4-di-nitro-phenyl-hydrazone.

Project description:The title compound, C(14)H(11)BrN(4)O(4), contains 3-bromo-phenyl and 2,4-dinitro-phenyl groups on opposite sides of a hydrazone unit and crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the two ring systems in each mol-ecule are 2.0 (1) and 2.5 (4)°. Weak C-H⋯O hydrogen bonds and weak π-π stacking inter-actions [centroid-centroid distance = 3.7269 (14) Å] help to establish the packing. Intra-molecular N-H⋯O hydrogen bonds are also observed. On one of the rings, the Br atom is disordered over two equivalent positions of the phenyl ring [occupancy ratio 0.8734 (10):0.1266 (10).

| S-EPMC3008979 | biostudies-literature

1-(4-Bromo-phen-yl)-2-(phenyl-sulfon-yl)ethanone.

Project description:The overall conformation of the title mol-ecule, C(14)H(11)BrO(3)S, is L-shaped, as seen in the value of the dihedral angle formed between the terminal benzene rings of 75.44?(13)°. The presence of C-H?O inter-actions leads to the formation of linear supra-molecular chains along the a-axis direction in the crystal structure. These are connected into supra-molecular arrays in the ab plane via C-H?? contacts.

| S-EPMC3201297 | biostudies-other

(E)-2-Bromo-1-[2-(2-nitro-styr-yl)-1-phenyl-sulfonyl-1H-indol-3-yl]ethanone.

Project description:In the title compound C24H17BrN2O5S, the phenyl ring makes dihedral angles of 85.4 (2) and 8.8 (2)° with the indole ring system and the nitro-benzene ring, respectively, while the indole ring system and nitrobenzene ring make a dihedral angle of 80.1 (2)°. In the crystal, weak C-H⋯O inter-actions link the mol-ecules, forming a two-dimensional network parallel to the bc plane.

| S-EPMC3998311 | biostudies-literature

(E)-1-Phenyl-ethanone semicarbazone.

Project description:In the title compound, C(9)H(11)N(3)O, the benzene ring is disordered over two positions with refined occupancies of 0.922?(5) and 0.078?(5). The program PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155] recommends the solution in the space group C2/m with a = 7.3050?(3), b = 6.6745?(2), c = 18.3853?(6)?Å and ? = 96.986?(2)°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P2(1)/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046?(1)?Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61?(8) and 39.1?(9)° with the benzene ring of the major and minor components, respectively. In the crystal structure, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak inter-molucular C-H?? inter-actions.

| S-EPMC2977181 | biostudies-literature

1-(3-Bromo-2-thien-yl)ethanone.

Project description:In the title compound, C(6)H(5)BrOS, the non-H and aromatic H atoms lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked into chains propagating along the c axis by inter-molecular C-H?O hydrogen bonds.

| S-EPMC2983156 | biostudies-literature

1-(5-Bromo-1-benzofuran-2-yl)ethanone.

Project description:The title compound, C(10)H(7)BrO(2), is approximately planar (r.m.s. deviation = 0.057?Å for the 13 non-H atoms). In the crystal, mol-ecules are linked via C-H?O hydrogen bonds into C(5) chains propagating in [100].

| S-EPMC3379278 | biostudies-literature

2-Bromo-1-(3-nitro-phen-yl)ethanone.

Project description:In the title compound, C(8)H(6)BrNO(3), there are two mol-ecules, A and B, in the asymmetric unit. The nitro and ethanone groups lie close to the plane of the benzene ring and the bromine atom is twisted slightly: the dihedral angles between the mean planes of the nitro and ethanone groups and the benzene ring are 4.6?(4) (A) and 2.8?(3) (B), and 0.8?(8) (A) and 5.5?(8)° (B), respectively. An extensive array of weak C-H?O hydrogen bonds, ?-? ring stacking [centroid-centroid distances = 3.710?(5) and 3.677?(5)?Å] and short non-hydrogen Br?O and O?Br inter-molecular inter-actions [3.16?(6)and 3.06?(8)?Å] contribute to the crystal stability, forming a supermolecular three-dimensional network structure along 110. These inter-actions give rise to a variety of cyclic graph-set motifs and form inter-connected sheets in the three-dimensional structure.

| S-EPMC3050415 | biostudies-literature

2-Bromo-1-(4-methoxy-phen-yl)ethanone.

Project description:The title compound, C(9)H(9)BrO(2), prepared by the reaction of 4-methoxy-acetophenone and cupric bromide, , is approximately planar (r.m.s. deviation 0.0008 Å). In the crystal, weak inter-molecular aromatic C-H⋯O(carbon-yl) hydrogen-bonding inter-actions result in a one-dimensional chain structure.

| S-EPMC2969964 | biostudies-literature

1-(4-Bromo-phen-yl)-2-ethyl-sulfinyl-2-(phenyl-selan-yl)ethanone monohydrate.

Project description:In the title hydrate, C(16)H(15)BrO(2)SSe·H(2)O, the sulfinyl O atom lies on the opposite side of the mol-ecule to the Se and carbonyl O atoms. The benzene rings form a dihedral angle of 51.66?(17)° and are splayed with respect to each other. The observed conformation allows the water mol-ecules to bridge sulfinyl O atoms via O-H?O hydrogen bonds, generating a linear supra-molecular chain along the b axis; the chain is further stabilized by C-H?O contacts. The chains are held in place in the crystal structure by C?H?? and C-Br?? inter-actions.

| S-EPMC3089188 | biostudies-other

2-(4-Chloro-anilino)-1-phenyl-ethanone.

Project description:In the title compound, C(14)H(12)ClNO, the planes of the two aromatic rings form a dihedral angle of 4.16 (1)°. The mol-ecule is essentially planar with an r.m.s. deviation for all non-H atoms of 0.0372 Å.

| S-EPMC3052043 | 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