Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6,8-Di-chloro-4-oxochromene-3-carbalde-hyde.

ABSTRACT: The asymmetric unit of the title compound, C10H4Cl2O3, contain two essentially planar independent mol-ecules (mean atomic deviations from the corresponding least-square planes are 0.041 and 0.045?Å for mol-ecules 1 and 2, respectively). In the crystal, mol-ecules are linked through a pair of halogen bonds [Cl?O separations are 3.044?(5) and 3.033?(6)?Å, C-Cl?O angles are 160.4?(3) and 162.8?(3)°, and C=O?Cl angles are 138.7?(4) and 139.6?(4)°, respectively, in mol-ecules 1 and 2] and C-H?O hydrogen bonds into slightly folded bands [the dihedral angle between the planes of neighboring mol-ecules is 8.6?(2)°] along the c-axis direction.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC3884433 | biostudies-other | 2013

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

6,8-Di-chloro-4-oxochromene-3-carbalde-hyde.

Ishikawa Yoshinobu Y Motohashi Yuya Y

Acta crystallographica. Section E, Structure reports online 20130814 Pt 9

The asymmetric unit of the title compound, C10H4Cl2O3, contain two essentially planar independent mol-ecules (mean atomic deviations from the corresponding least-square planes are 0.041 and 0.045 Å for mol-ecules 1 and 2, respectively). In the crystal, mol-ecules are linked through a pair of halogen bonds [Cl⋯O separations are 3.044 (5) and 3.033 (6) Å, C-Cl⋯O angles are 160.4 (3) and 162.8 (3)°, and C=O⋯Cl angles are 138.7 (4) and 139.6 (4)°, respectively, in mol-ecules 1 and 2] and C-H⋯O hydro ...[more]

PMID: 24427051

Similar Datasets

6,8-Di-iodo-4-oxo-4H-chromene-3-carbalde-hyde.

Project description:The title compound, C10H4I2O3, is an iodinated 3-formyl-chromone derivative, and the atoms are essentially coplanar [r.m.s. deviation = 0.049?Å, largest deviation from the least-squares plane = 0.111?(9)?Å for the CH(=O) C atom]. In the crystal, mol-ecules are linked into a three-dimensional network through halogen bonds [I?O = 3.352?(5) and 3.405?(7)?Å, C-I?O = 144.2?(3) and 154.5?(3)°, and C=O?I = 134.9?(6) and 146.0?(6)°], and ?-? stacking inter-actions [centroid-centroid distance = 3.527?(6)?Å].

| S-EPMC4011213 | biostudies-literature

3-[(E)-(Benzyl-iminiumyl)meth-yl]-6,8-di-chloro-2H-chromen-4-olate.

Project description:In the title compound, C17H13Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. Thus, there is a intra-molecular O?H-N, rather than O-H?N, hydrogen bond, which forms a six-membered ring.

| S-EPMC3793730 | biostudies-literature

(E)-6,8-Di-chloro-3-{[(naphthalen-1-ylmeth-yl)iminiumyl]meth-yl}-2H-chromen-4-olate.

Project description:In the title compound, C21H15Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. Thus, there is formation of a six-membered ring via an intra-molecular O?H-N, rather than O-H?N, hydrogen bond in the mol-ecule. The dihedral angle between the naphthalene ring system and the benzene ring of the 2H-chromen system is 87.41?(4)°. In the crystal, the mol-ecules are packed through N-H?O, ?-? [centroid-centroid distances = 3.744?(3) and 3.780?(3)?Å], C-Cl?? [Cl?centroid = 3.261?(3)?Å], C-H?? and C-H?O inter-actions.

| S-EPMC3793731 | biostudies-literature

4,6-Di-tert-butyl-2,3-di-hydroxy-benzalde-hyde.

Project description:The title compound, C15H22O3, crystallizes with two independent mol-ecules in the asymmetric unit. In each mol-ecule, one hy-droxy group (at position 2) is involved in an intra-molecular O-H?O hydrogen bond, and another one (at position 3) exhibits bifurcated hydrogen-bonding being involved in intra- and inter-molecular O-H?O inter-actions. In the crystal, O-H?O hydrogen bonds link alternating independent mol-ecules into chains running along [010].

| S-EPMC3790425 | biostudies-literature

(E)-3-{[([1,1'-Biphen-yl]-3-ylmeth-yl)iminium-yl]meth-yl}-6,8-di-chloro-2H-chromen-4-olate.

Project description:In the crystal of the title compound, C23H17Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. This results in a six-membered intra-molecular O?H-N hydrogen-bonded ring, rather than that formed with an O-H?N hydrogen bond. The dihedral angle between the rings of the biphenyl unit is 13.88?(10)°. In the crystal, mol-ecules are linked by N-H?O and C-H?O inter-actions.

| S-EPMC3884411 | biostudies-literature

6,8-Di-bromo-4-oxo-4H-chromene-3-carbaldehyde.

Project description:In the title compound, C10H4Br2O3, the atoms of the 6,8-di-bromo-chromone unit are essentially coplanar [largest deviation from the mean planes = 0.1109 (3) Å] and the formyl group is twisted slightly with respect to the attached ring [C-C-C-O torsion angles = 11.5 (4) and -168.9 (3)°]. In the crystal, mol-ecules are linked to each other through halogen bonds [Br⋯O = 3.118 (2) Å, C-Br⋯O = 162.37 (8) and C=O⋯Br = 140.20 (15)°]. The molecules are further assembled via π-π stacking interactions [centroid-centroid distance = 3.850 (2) Å].

| S-EPMC3998586 | biostudies-literature

6,8-Di-bromo-3-nitro-2-phenyl-2H-chromene.

Project description:In the title compound, C15H9Br2NO3, the chromene unit is not quite planar (r.m.s. deviation from planarity = 0.0888 Å). The di-hydro-pyran ring adopts an envelope conformation with the phenyl-substituted C atom fused to the di-hydro-pyran ring as the flap. The dihedral angle between the plane defined by this C atom and the adjacent C and O atoms and the mean plane of the di-hydro-pyran ring excluding the phenyl-substituted C atom is 25.1 (3)°. The dihedral angle between the mean plane of the chromene unit and the phenyl ring is 85.7 (1)°. The crystal structure features C-H⋯O hydrogen bonds and Br⋯O contacts [3.289 (3) Å] involving the nitro O atoms.

| S-EPMC3685035 | biostudies-literature

7-Chloro-6,8-dinitro-quinazolin-4(3H)-one acetic acid monosolvate.

Project description:In the title compound, C(8)H(3)ClN(4)O(5)·C(2)H(4)O(2), both the nitro groups are close to perpendicular [dihedral angles = 67.62 (15) and 86.73 (12)°] to the almost planar quinazoline unit [r.m.s. deviation = 0.014Å]. In the crystal, both the quinazoline and acetic acid mol-ecules form inversion dimers linked by pairs of N-H⋯O and O-H⋯O hydrogen bonds, respectively. R(2) (2)(8) loops arise in each case.

| S-EPMC3274997 | biostudies-literature

Bis(2,3-di-chloro-phen-yl) di-sulfide.

Project description:The title compound, C12H6Cl4S2, features an S-S bond [2.0252?(8)?Å] that bridges two 2,3-di-chloro-phenyl rings with a C-S-S-C torsion angle of 88.35?(11)°. The benzene rings are normal one to the other with a dihedral angle of 89.83?(11)°. The crystal structure features inter-molecular Cl?Cl [3.4763?(11)?Å] and ?-? stacking inter-actions [centroid-centroid distances = 3.696?(1) and 3.641?(2)?Å]. Intra-molecular C-H?S inter-actions are also observed.

| S-EPMC4011246 | biostudies-literature

Dimethyl 4,5-di-chloro-phthalate.

Project description:While endeavoring to synthesize new chlorinated ligands for ruthenium-based metathesis catalysts, the title compound dimethyl 4,5-di-chloro-phthalate, C10H8Cl2O4, was prepared from commercially available 4,5-di-chloro-phthalic acid in ∼77% yield. The title mol-ecule, which also finds utility as a precursor mol-ecule for the synthesis of drugs used in the treatment of Alzheimer's disease, shows one carbonyl-containing methyl ester moiety lying nearly co-planar with the chlorine-derivatized aromatic ring while the second methyl ester shows a significant deviation of 101.05 (12)° from the least-squares plane of the aromatic ring. Within the crystal, structural integrity is maintained by the concerted effects of electrostatic inter-actions involving the electron-deficient carbonyl carbon atom and the electron-rich aromatic ring along the a-axis direction and C-H⋯O hydrogen bonds between neighboring mol-ecules parallel to b.

| S-EPMC9462297 | 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