Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Bromo-3-hydr-oxy-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid dimethyl-formamide disolvate.

ABSTRACT: In the title compound, C(16)H(9)BrO(5)·2C(3)H(7)NO, the chromene ring system is essentially planar. The two dimethyl-formamide solvent mol-ecules are linked by inter-molecular O-H?O hydrogen bonds to the 6-bromo-3-hydr-oxy-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid molecules.

SUBMITTER: Wen HL

PROVIDER: S-EPMC2962049 | biostudies-literature | 2008 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-Bromo-3-hydr-oxy-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid dimethyl-formamide disolvate.

Wen Hui-Liang HL Chen Dan-Dan DD Liu Chong-Bo CB

Acta crystallographica. Section E, Structure reports online 20080705 Pt 8

In the title compound, C(16)H(9)BrO(5)·2C(3)H(7)NO, the chromene ring system is essentially planar. The two dimethyl-formamide solvent mol-ecules are linked by inter-molecular O-H⋯O hydrogen bonds to the 6-bromo-3-hydr-oxy-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid molecules. ...[more]

PMID: 21203134

Similar Datasets

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-Bromo-4-oxo-4H-chromene-3-carb-alde-hyde.

Project description:In the title compound, C10H5BrO3, a brominated 3-formyl-chromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0420?Å), with the largest deviation from its mean plane [0.109?(2)?Å] being found for the ring-bound carbonyl O atom. In the crystal, mol-ecules are linked through halogen bonds [Br?O = 3.191?(2)?Å, C-Br?O = 167.32?(10)° and C=O?Br = 168.4?(2)°] along [101]. Mol-ecules are assembled into layers parallel to (101) via ?-? stacking inter-actions along the b axis [shortest centroid-centroid distance between the pyran and benzene rings = 3.495?(2)?Å].

| S-EPMC4011302 | biostudies-literature

3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid.

Project description:In the title compound, C(17)H(12)O(4), the chromene unit is approximately planar, the maximum deviation from the mean plane being 0.0166 Å. The attached phenyl ring makes a dihedral angle of 53.2 (1)° with the fused ring system. The packing of the mol-ecules in the crystal structure is governed by C-H⋯O and O-H⋯O hydrogen-bonding inter-actions.

| S-EPMC2961157 | biostudies-literature

Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde.

Project description:In the title compound, C10H5BrO3, a brominated 3-formyl-chromone, all atoms are essentially coplanar (r.m.s. = 0.0104 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.028 (5) Å] being for one of the benzene C atoms. In the crystal, mol-ecules are linked through C-H⋯O hydrogen bonds, which are further assembled by face-to-face π-π stacking inter-actions [centroid-centroid distance between the pyran rings = 3.854 (4) Å]. Shorter contacts than the sum of van der Waals radii are observed between the Br and formyl O atoms [Br⋯O = 3.046 (4) Å, C-Br⋯O = 175.23 (18)° and Br⋯O-C = 132.6 (3)°], features that do indicate halogen bonding.

| S-EPMC4571403 | biostudies-literature

Crystal structure of 7-bromo-4-oxo-4H-chromene-3-carbaldehyde.

Project description:In the title compound, C10H5BrO3, a brominated 3-formyl-chromone derivative, all atoms are essentially coplanar (r.m.s. = 0.0631 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.215 (3) Å] being for the formyl O atom. In the crystal, mol-ecules are linked into tapes through C-H⋯O hydrogen bonds and these tapes are assembled by stacking inter-actions [centroid-centroid distance between the pyran rings = 3.858 (3) Å] to form supra-molecular layers that stack along the c axis.

| S-EPMC4186120 | biostudies-literature

Hexaaqua-(5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonato)calcium(II) 5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate trihydrate.

Project description:In the title compound, [Ca(C(15)H(9)O(7)S)(H(2)O)(6)](C(15)H(9)O(7)S)·3H(2)O, the Ca centre has a distorted deca-hedral geometry, coordinated by six O atoms from water mol-ecules and one sulfonate O atom. The crystal structure is stabilized by aromatic π-π inter-actions, with centroid-centroid distances of 3.765 (5) and 3.896 (5) Å between the phenyl ring and the benzene ring of the chromene unit of neighbouring mol-ecules. In addition, the stacked mol-ecules exhibit inter- and intra-molecular O-H⋯O hydrogen bonds, including the uncoordinated water mol-ecules.

| S-EPMC2959999 | biostudies-literature

Dimethyl 2,2'-[(4-oxo-2-phenyl-4H-chromene-5,7-di-yl)di-oxy]diacetate: a less densely packed polymorph.

Project description:The title mol-ecule, C(21)H(18)O(8), crystallizes in two crystal polymorphs, see also Nallasivam, Nethaji, Vembu & Jaswant [Acta Cryst. (2009), E65, o312-o313]. The main difference between the two polymorphs is in the conformation of the oxomethyl-acetate groups with regard to the almost planar [total puckering amplitude 0.047?(2)?Å] chromene ring. In the title compound, the best planes of the oxomethyl-acetate groups through the non-H atoms are almost perpendicular to the chromene ring [making dihedral angles of 89.61?(6) and 80.59?(5)°], while in the second polymorph the mol-ecules are close to planar. Both crystal structures are stabilized by C-H?O.

| S-EPMC2968320 | biostudies-literature

(E)-4-Hydr-oxy-N'-(2-hydr-oxy-4-methoxy-benzyl-idene)benzohydrazide N,N-dimethyl-formamide solvate.

Project description:The Schiff base mol-ecule of the title compound, C(15)H(14)N(2)O(4)·C(3)H(7)NO, adopts a trans configuration with respect to the C=N double bond; the Schiff base itself is nearly planar (r.m.s. deviation 0.20 Å). The amido N atom is a hydrogen-bond donor to the dimethyl-formamide solvate mol-ecule. One of the hydr-oxy groups forms an intra-molecular hydrogen bond to the N atom of the C=N double bond, whereas the other forms an inter-molecular hydrogen bond to the carbonyl group.

| S-EPMC2968098 | biostudies-literature

Crystal structure of 6-bromo-7-fluoro-4-oxo-4H-chromene-3-carbaldehyde.

Project description:In the title compound, C10H4BrFO3, a brominated and fluorinated 3-formyl-chromone derivative, all atoms are essentially coplanar (r.m.s. deviation of 0.025 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.050 (6) Å] being for a benzene-ring C atom. In the crystal, mol-ecules are linked through stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.912 (4) Å], C-H⋯O hydrogen bonds and short C⋯O contacts [2.865 (7) Å]. Unsymmetrical halogen⋯halogen inter-actions between the bromine and fluorine atoms [Br⋯F = 3.116 (4) Å, C-Br⋯F = 151.8 (2), C-F⋯Br = 154.1 (4)°] are also formed, giving a meandering two-dimensional network propagating in the (041) plane. A comparison with related structures is made and the various types of weak inter-actions are ranked in importance.

| S-EPMC4518968 | biostudies-literature

Crystal structure of 4-oxo-4H-chromene-3-carb-oxy-lic acid.

Project description:In the title compound, C10H6O4, also known as 3-carb-oxy-chromone, the non-H atoms of the chromone ring are essentially coplanar (r.m.s. deviation = 0.0057 Å), with the maximum deviation from their least-squares plane [0.011 (2) Å] being for a pyran C atom. The dihedral angle between the fused ring and plane of the carb-oxy group is 3.06 (2)°. An intra-molecular hydrogen bond is formed between the ring carbonyl O atom and the carb-oxy O-H atom, closing an S(6) loop. In the crystal, mol-ecules are assembled by stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.844 (3) Å] and C-H⋯O hydrogen bonds, generating a three-dimensional network. Short contacts are also observed between the carb-oxy O and C atoms [C=O⋯C=O = 3.002 (3) Å].

| S-EPMC4571407 | 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