Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Bromo-methyl-7,8-dimethyl-coumarin.

ABSTRACT: In the title mol-ecule, C(12)H(11)BrO(2), all non-H atoms with the exception of the Br atom are essentially coplanar (r.m.s. deviation = 0.018?Å). The C-Br bond is inclined by 80.17?(12)° to this plane. The crystal structure is stabilized by weak C-H?O hydrogen bonds.

SUBMITTER: Gowda R

PROVIDER: S-EPMC3011403 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Bromo-methyl-7,8-dimethyl-coumarin.

Gowda Ramakrishna R Gowda K V Arjuna KV Basanagouda Mahantesha M Kulkarni Manohar V MV

Acta crystallographica. Section E, Structure reports online 20101130 Pt 12

In the title mol-ecule, C(12)H(11)BrO(2), all non-H atoms with the exception of the Br atom are essentially coplanar (r.m.s. deviation = 0.018 Å). The C-Br bond is inclined by 80.17 (12)° to this plane. The crystal structure is stabilized by weak C-H⋯O hydrogen bonds. ...[more]

PMID: 21589622

Similar Datasets

4-Bromo-methyl-7-methyl-6,8-dinitro-coumarin.

Project description:The crystal structure of the title compound, C(11)H(7)BrN(2)O(6), establishes the substitution positions of the nitro groups from the nitration reaction of 7-methyl-4-bromo-methyl coumarin. The mean planes of the nitro groups form dihedral angles of 43.9?(8) and 52.7?(10)° with the essentially planar [maximum deviation 0.031?(6)?Å] benzopyran ring system.

| S-EPMC2970501 | biostudies-literature

2-Chloro-3-hydroxy-methyl-7,8-dimethyl-quinoline.

Project description:All non-H atoms of the title compound, C(12)H(12)ClNO, are co-planar (r.m.s. deviation = 0.055?Å). The hydr-oxy H atom is disordered over two positions of equal occupancy. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, generating zigzag chains running along the b axis.

| S-EPMC2980063 | biostudies-literature

5-Bromo-2,7-dimethyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(11)H(11)BrO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by non-classical inter-molecular C-H?O hydrogen bonding, and by inter-molecular C-Br?? inter-actions, with C-Br?Cg = 3.629?Å (Cg is the centroid of the benzene ring). In addition, the crystal structure exhibits aromatic ?-? interactions between the furan rings of neighbouring molecules [centroid-centroid distance = 4.206?(6)?Å].

| S-EPMC2970146 | biostudies-literature

4-(4-Bromo-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one including an unknown solvate.

Project description:In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s. deviation = 0.199?Å), with the methyl C atoms lying 0.027?(4) and 1.929?(4)?Å from the mean plane of the chromene unit. The six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation, with the dimethyl-substituted C atom as the flap. The methyl-amine and nitro groups are slightly twisted from the chromene moiety, with C-N-C-O and O-N-C-C torsion angles of 2.7?(4) and -0.4?(4)°, respectively. The dihedral angle between the mean plane of the chromene unit and the benzene ring is 85.61?(13)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif, which stabilizes the mol-ecular conformation. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds, forming hexa-gonal rings lying parallel to the ab plane. A region of disordered electron density, most probably disordered ethanol solvent mol-ecules, occupying voids of ca 432?Å(3) for an electron count of 158, was treated using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

| S-EPMC4011266 | biostudies-literature

7,7-Dimethyl-2-methyl-amino-4-(4-methyl-phenyl)-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one.

Project description:In the title compound, C19H22N2O4, the six-membered cyclo-hexenone ring of the chromene unit adopts an envelope conformation, with the dimethyl-substituted C atom as the flap, while the pyran ring has a boat conformation. These two mean planes are inclined to one another by 6.65?(13)°·The benzene ring is normal to the 4H-chromene moiety mean plane, making a dihedral angle of 89.18?(5)°. The methyl-amine and nitro groups are slightly twisted from the chromene moiety mean plane, with torsion angles C-N-C-O = 1.70?(18) and O-N-C-C = 0.15?(18)°. The mol-ecular structure is characterized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak C-H?O hydrogen bonds, forming inversion dimers. These dimers are connected by further C-H?O hydrogen bonds, forming sheets lying parallel to (10-1).

| S-EPMC4051056 | biostudies-literature

2-(4-Bromo-phen-yl)-5,7-dimethyl-3-methyl-sulfanyl-1-benzofuran.

Project description:The title compound, C(17)H(15)BrOS, was prepared by the Lewis acid-catalysed reaction of 2,4-dimethyl-phenol with 4'-bromo-2-chloro-2-(methyl-sulfan-yl)acetophenone. The 4-bromo-phenyl ring is rotated slightly out of the benzofuran plane, making a dihedral angle of 8.4?(1)°. The crystal structure is stabilized by a CH(2)-H?? inter-action between the 5-methyl group and the benzene ring of the benzofuran system.

| S-EPMC2915216 | biostudies-literature

Dimethyl 6-bromo-2-methyl-1,2-di-hydro-quinoline-2,4-dicarboxyl-ate.

Project description:In the title compound, C(14)H(14)BrNO(4), the dihydro-pyridine ring adopts a screw-boat conformation. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion R(2) (2)(10) dimers.

| S-EPMC3295485 | biostudies-literature

2-Bromo-methyl-N-isopropyl-7,8-dimeth-oxy-1,2-dihydro-1,3-oxazolo[3,2-a]quinoline-4-carboxamide.

Project description:In the title compound, C(18)H(21)BrN(2)O(5), conjugation between the ?-donating N-C-O fragment and the ?-withdrawing carbonyl group results in considerable redistribution of the electron density within the dihydropyridinol ring. This effect is also promoted by the formation of an intra-molecular N-H?O hydrogen bond. The five-membered heterocycle is disordered over two envelope conformations in a 0.35:0.65 ratio.

| S-EPMC2961529 | biostudies-literature

5-Bromo-2,7-dimethyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl rings is 77.37?(5)°. In the crystal, mol-ecules are linked via pairs of Br?O [Br?O = 3.335?(2)?Å] contacts into inversion dimers. These dimers are further linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid separation = 3.884?(3)?Å] into supra-molecular chains running along the a-axis direction.

| S-EPMC4011232 | biostudies-literature

5-Bromo-2,7-dimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, the 4-methyl-benzene ring makes a dihedral angle of 89.01?(7)° with the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked into supra-molecular layers that stack along [001] by weak C-H?O, C-H?? and C-S?? [3.364?(2)?Å] inter-actions.

| S-EPMC3648252 | 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