Browse
Submit Data
Databases
API
Help

Dataset Information

35 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 5-bromo-2-[meth-yl(methyl-sulfon-yl)amino]benzoate.

ABSTRACT: The title compound, C(10)H(12)BrNO(4)S, is an inter-mediate in the synthesis of benzothia-zine. The planar methyl ester group (maximum deviation is 0.0065?Å) is oriented at a dihedral angle of 39.09?(13)° with respect to the aromatic ring. In the crystal structure, weak inter-molecular C-H?O inter-actions link the mol-ecules into centrosymmetric dimers, through R(2) (2)(10) ring motifs.

SUBMITTER: Shafiq M

PROVIDER: S-EPMC2977655 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 5-bromo-2-[meth-yl(methyl-sulfon-yl)amino]benzoate.

Shafiq Muhammad M Tahir M Nawaz MN Khan Islam Ullah IU Arshad Muhammad Nadeem MN Khan Muneeb Hayat MH

Acta crystallographica. Section E, Structure reports online 20090402 Pt 5

The title compound, C(10)H(12)BrNO(4)S, is an inter-mediate in the synthesis of benzothia-zine. The planar methyl ester group (maximum deviation is 0.0065 Å) is oriented at a dihedral angle of 39.09 (13)° with respect to the aromatic ring. In the crystal structure, weak inter-molecular C-H⋯O inter-actions link the mol-ecules into centrosymmetric dimers, through R(2) (2)(10) ring motifs. ...[more]

PMID: 21583998

Similar Datasets

A nonmerohedral twin of methyl 2-[meth-yl(methyl-sulfon-yl)amino]benzoate.

Project description:The asymmetric unit of the title compound, C(10)H(13)NO(4)S, comprises two crystallographically independent mol-ecules. The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds, which link mol-ecules along the b axis. The crystal is a nonmerohedral twin, the refined ratio of the twin components being 0.344?(2):0.656?(2).

| S-EPMC2970184 | biostudies-literature

Methyl 2-[(methyl-sulfon-yl)(prop-yl)amino]benzoate.

Project description:The asymmetric unit of the title compound, C(12)H(17)NO(4)S, contains two mol-ecules, both of which show disorder of the two terminal C atoms of the propyl chain over two sets of sites with an occupancy ratio of 0.581?(6):0.419?(6). Intra-molecular C-H?O inter-actions help to establish the mol-ecular conformations: in one mol-ecule, the dihedral angle between the methyl ester group and the benzene ring is 41.0?(2)°, whereas in the other mol-ecule it is 36.12?(17)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2980136 | biostudies-literature

Methyl 4-{[(4-methyl-phen-yl)sulfon-yl]amino}-benzoate.

Project description:In the mol-ecule of the title compound, C(15)H(15)NO(4)S, the dihedral angle between the two rings is 88.05?(7)°. The methyl ester group is nearly coplanar with the adjacent ring [dihedral angle = 2.81?(10)°], whereas it is oriented at 86.90?(9)° with respect to the plane of the ring attached to the -SO(2)- group. Weak intra-molecular C-H?O hydrogen bonding completes S(5) and S(6) ring motifs. The mol-ecules form one-dimensional polymeric C(8) chains along the [010] direction due to N-H?O hydrogen bonding and these chains are linked by C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3295455 | biostudies-literature

[3-Bromo-meth-yl-1-(4-methyl-phenyl-sulfon-yl)azetidin-3-yl]methanol.

Project description:The asymmetric unit of the title compound, C(12)H(16)BrNO(3)S, contains two independent mol-ecules. In each mol-ecule, the azetidine four-membered ring adopts a nearly planar conformation, the maximum deviations being 0.087 (3) and 0.079 (3) Å. The mean azetidine plane is twisted by 75.2 (2) and 73.6 (2)° with respect to the plane of the benzene ring in the two independent mol-ecules. The crystal packing is stabilized by O-H⋯O hydrogen bonds.

| S-EPMC3239008 | biostudies-literature

Methyl 2-amino-5-bromo-benzoate.

Project description:In the title compound, C(8)H(8)BrNO(2), the dihedral angle between the aromatic ring and the methyl acetate side chain is 5.73?(12)°. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, generating an S(6) ring. In the crystal, mol-ecules are connected by N-H?O inter-actions, generating zigzag chains running along the b-axis direction.

| S-EPMC3212282 | biostudies-literature

4-Bromo-meth-yl-1-phenyl-sulfon-yl-1H-indole.

Project description:In the title mol-ecule, C(15)H(12)BrNO(2)S, the indole mean plane and phenyl ring are nearly orthogonal to each other, forming a dihedral angle of 88.19 (13)°. The Br atom is disordered over two close positions with occupancies of 0.56 (4) and 0.44 (4). The crystal packing exhibits weak inter-molecular C-H⋯π inter-actions.

| S-EPMC2960915 | biostudies-literature

3-Bromo-meth-yl-2-chloro-meth-yl-1-phenyl-sulfon-yl-1H-indole.

Project description:In the title compound, C(16)H(13)BrClNO(2)S, the indole mean plane forms a dihedral angle of 73.59 (19)° with the phenyl ring. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions. The Br atom is disordered over two positions with site occupancy factors of 0.7 and 0.3.

| S-EPMC2960947 | biostudies-literature

Cyclo-hex-yl(meth-yl)ammonium {bis-[cyclo-hex-yl(meth-yl)amino]-phosphor-yl}(4-methyl-phenyl-sulfon-yl)aza-nide.

Project description:In the anion of the title salt, C(7)H(16)N(+)·C(21)H(35)N(3)O(3)PS(-), the P and S atoms are both in distorted tetra-hedral environments and the angles at the tertiary N atoms confirm their sp(2) character. The two S=O groups are in syn and gauche conformations with respect to the phosphoryl group. In the crystal, N-H?O(=S) and N-H?O(=P) hydrogen bonds involving two anions and two cations form a centrosymmetric four-component cluster.

| S-EPMC3201332 | biostudies-literature

2-Methyl-anilinium 3,4,5,6-tetra-bromo-2-(meth-oxy-carbon-yl)benzoate methanol monosolvate.

Project description:In the anion of the title compound, C(7)H(10)N(+)·C(9)H(3)Br(4)O(4) (-)·CH(3)O, the dihedral angles formed by the benzene ring and the mean planes of the carboxyl-ate and meth-oxy-carbonyl groups are 74.8 (5) and 75.0 (5)°, respectively. In the crystal, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds link the components into chains along [100]. Additional stabilization is provided by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3099999 | biostudies-literature

Crystal stucture of methyl 2-({[2-(meth-oxy-carbon-yl)phen-yl]carbamo-yl}amino)-benzoate.

Project description:In the title compound, C17H16N2O5, the dihedral angles between the central urea [N-C(=O)-N] fragment and its attached benzene rings are 20.20?(14) and 24.24?(13)°; the dihedral angle between the aromatic rings is 42.1?(1)°. The mol-ecular conformation is consolidated by two intra-molecular N-H?O hydrogen bonds, which both generate S(6) rings. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R 2 (2)(14) loops. The dimers are linked by further C-H?O inter-actions into (011) sheets.

| S-EPMC4420073 | 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