Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Bromo-benzaldehyde cyano-hydrin.

ABSTRACT: The title compound [alternatively called (2-bromo-phen-yl)-(hydr-oxy)acetonitrile], C(8)H(6)BrNO, is the reaction product of 2-bromo-benzaldehyde and hydrogen cyanide. Bond lengths and angles are normal. In the crystal structure, an intermolecular hydrogen bond between the hydr-oxy group and the nitrile N atom is established. In agreement with bonding considerations, a linear C-N?H acceptor geometry is observed. Each mol-ecule is a single donor and a single acceptor; extended hydrogen-bonded chains are formed along [100].

SUBMITTER: Betz R

PROVIDER: S-EPMC2915013 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Bromo-benzaldehyde cyano-hydrin.

Betz Richard R Betzler Franziska F Klüfers Peter P

Acta crystallographica. Section E, Structure reports online 20071206 Pt 1

The title compound [alternatively called (2-bromo-phen-yl)-(hydr-oxy)acetonitrile], C(8)H(6)BrNO, is the reaction product of 2-bromo-benzaldehyde and hydrogen cyanide. Bond lengths and angles are normal. In the crystal structure, an intermolecular hydrogen bond between the hydr-oxy group and the nitrile N atom is established. In agreement with bonding considerations, a linear C-N⋯H acceptor geometry is observed. Each mol-ecule is a single donor and a single acceptor; extended hydrogen-bonded cha ...[more]

PMID: 21200931

Similar Datasets

4-Cyano-benzaldehyde thio-semi-carbazone.

Project description:The mol-ecule of the title compound, C(9)H(8)N(4)S, adopts an E configuration about both the C=N and C-NH bonds. In the crystal structure, adjacent mol-ecules are linked by inter-molecular N-H?S hydrogen-bonding inter-actions, forming chains running parallel to the b axis.

| S-EPMC2968031 | biostudies-literature

2-Bromo-3-nitro-benzaldehyde.

Project description:The title compound, C(7)H(4)BrNO(3), was isolated as a by-product while attempting to prepare a diselenide. There is a close intra-molecular Br?O contact [2.984?(2)?Å]. The mol-ecules form loosely associated dimers held together by weak inter-molecular Br?O inter-actions with the nitro O atoms [Br?O = 3.179?(3)?Å]. As a result of these inter-actions, there is also a close Br?Br inter-molecular contact [3.8714?(6)?Å]. In addition, there are weak inter-molecular C-H?O inter-actions. The combination of these inter-actions produces sheets which propagate in the (210) and (10) directions perpendicular to c.

| S-EPMC2971273 | biostudies-literature

(E)-2-Bromo-benzaldehyde oxime.

Project description:The configuration of the C=N double bond of the title compound, C(7)H(6)BrNO, is E; the non-H atoms are approximately coplanar (r.m.s. deviation = 0.038?Å). In the crystal, pairs of mol-ecules are linked by a pair of O-H?N hydrogen bonds about a center of inversion, generating hydrogen-bonded dimers.

| S-EPMC3200743 | biostudies-literature

2-Bromo-5-fluoro-benzaldehyde.

Project description:In the title compound, C7H4BrFO, the benzaldehyde O atom is found to be trans to the 2-bromo substituent. In the crystal, short Br?F inter-actions between the bromine and fluorine substituents are observed at distances of 3.1878?(14), 3.3641?(13) and 3.3675?(14)?Å. Offset face-to-face ?-stacking inter-actions are also observed for both of the independent mol-ecules in the asymmetric unit running parallel to the crystallographic b axis, characterized by centroid-centroid distances of 3.8699?(2) and 3.8699?(2)?Å.

| S-EPMC3793748 | biostudies-literature

3-Bromo-2-hy-droxy-benzaldehyde.

Project description:The mol-ecule of the title compound, C(7)H(5)BrO(2), is almost planar (r.m.s. deviation from the plane of all the non-H atoms = 0.0271 Å) and displays intra-molecular O-H⋯O hydrogen bonding between the phenol group and the aldehyde O atom. Packing is directed by weak inter-molecular C-H⋯Br inter-actions and π-stacking between nearly parallel mol-ecules [dihedral angle = 5.30 (6)° and centroid-centroid distance = 3.752 (1) Å].

| S-EPMC3414939 | biostudies-literature

5-Bromo-2-hy-droxy-benzaldehyde thio-semicarbazone.

Project description:The mol-ecule of the title compound, C(8)H(8)BrN(3)OS, is close to being planar, with maximum deviations of -0.127?(3) and 0.135?(5)?Å for the N atoms of the -NH- and NH(2)- groups, respectively. Intra-molecular N-H?N and O-H?N hydrogen bonds to the same acceptor N atom generate S(5) and S(6) ring motifs. In the crystal structure, mol-ecules are connected into [010] chains by pairs of N-H?S hydrogen bonds with R(2) (2)(8) graph-set motifs. The crystal used for data collection was found to be an inversion twin.

| S-EPMC3009273 | biostudies-literature

Crystal structures of methyl 3,5-di-bromo-4-cyano-benzoate and methyl 3,5-di-bromo-4-iso-cyano-benzoate.

Project description:The title crystals, C9H5Br2NO2, are the first reported 2,6-dihalophenyl cyanide-isocyanide pair that have neither three- nor two-dimensional isomorphism. Both crystals contain contacts between the carbonyl O atom and a Br atom. In the crystal of the cyanide, R22(10) inversion dimers form based on C≡N⋯Br contacts, a common packing feature in this series of crystals. In the isocyanide, the corresponding N≡C⋯Br contacts are not observed. Instead, the iso-cyano C atom forms contacts with the meth-oxy C atom. RNC was refined as a two-component pseudo-merohedral twin.

| S-EPMC5947800 | biostudies-literature

5-Bromo-2-hy-droxy-benzaldehyde 4-ethyl-thio-semicarbazone.

Project description:In the title Schiff base compound, C10H12BrN3OS, the C-N-N-C torsion angle is 172.07?(11)°. An intra-molecular hydrogen bond exists between the hy-droxy H atom and the azomethine N atom. In the crystal, pairs of hydrogen bonds involving the imino H atom and the S atom give rise to supra-molecular dimers.

| S-EPMC3648288 | biostudies-literature

4-[3-(Bromo-meth-yl)benz-yloxy]-3-methoxy-benzaldehyde.

Project description:In the title compound, C(16)H(15)BrO(3), the dihedral angle between the mean planes of the two benzene rings is 76.64?(2)°. In the crystal structure, there are weak ?-? stacking inter-actions, with a centroid-centroid distance of 3.724?(3)?Å, as well as an inter-molecular C?Br distance [3.495?(2)?Å] which is slightly less than the sum of the van der Waals radii for these atoms.

| S-EPMC2983760 | biostudies-literature

4-Meth-oxy-benzaldehyde (5-bromo-pyrimidin-2-yl)hydrazone monohydrate.

Project description:In the title Schiff base compound, C(12)H(11)BrN(4)O·H(2)O, the organic mol-ecule exists in an E configuration with respect to the C=N double bond. The pyrimidine ring is approximately planar, with a maximum deviation of 0.011 (2) Å, and forms a dihedral angle of 10.68 (8)° with the benzene ring. In the crystal, inter-molecular O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional network parallel to the ac plane.

| S-EPMC3007892 | 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