Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tetra-butyl-ammonium N-benzoyl-6-nitro-1,3-benzothia-zol-2-aminide.

ABSTRACT: In the title salt, C(16)H(36)N(+)·C(14)H(8)N(3)O(3)S(-), the torsion angles within the cation reveal that one butyl group displays an anti conformation and the other three butyl groups show gauche conformations. The anion is almost planar, with a largest deviation of 0.166?(6)?Å from the least-squares plane (r.m.s. deviation of fitted atoms = 0.052?Å). In the crystal structure, the component ions inter-act by means of weak inter-molecular C-H?O hydrogen bonds.

SUBMITTER: Nguyen QP

PROVIDER: S-EPMC3007408 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Tetra-butyl-ammonium N-benzoyl-6-nitro-1,3-benzothia-zol-2-aminide.

Nguyen Quynh Pham Bao QP Kang Sung Ok SO Kim Taek Hyeon TH

Acta crystallographica. Section E, Structure reports online 20100710 Pt 8

In the title salt, C(16)H(36)N(+)·C(14)H(8)N(3)O(3)S(-), the torsion angles within the cation reveal that one butyl group displays an anti conformation and the other three butyl groups show gauche conformations. The anion is almost planar, with a largest deviation of 0.166 (6) Å from the least-squares plane (r.m.s. deviation of fitted atoms = 0.052 Å). In the crystal structure, the component ions inter-act by means of weak inter-molecular C-H⋯O hydrogen bonds. ...[more]

PMID: 21588290

Similar Datasets

1-(1,3-Benzothia-zol-2-yl)-3-benzoyl-thio-urea.

Project description:The title compound, C(15)H(11)N(3)OS(2), was synthesized from benzoyl thio-cyanate and 2-amino-benzothia-zole in dry acetone. The thio-urea group is in the thio-amide form. The mol-ecules are stabilized by two inter-molecular C-H⋯S and C-H⋯O hydrogen bonds. Intra-molecular N-H⋯O hydrogen bonding results in a pseudo-S(6) planar ring with dihedral angles of 11.23 and 11.91° with the benzothiazole ring system and the phenyl ring, respectively.

| S-EPMC2914982 | biostudies-literature

2-(6-Benzoyl-2-oxo-1,3-benzothia-zol-3-yl)acetic acid.

Project description:In the title compound, C(16)H(11)NO(4)S, the nine-membered fused ring is nearly planar, with maximum deviations from the mean plane of -0.022 (1) Å for the N atom and 0.011 (1) Å for the S atom, and makes a dihedral angle of 53.56 (7)° with the phenyl ring. The crystal structure is stabilized by O-H⋯O and C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC2980097 | biostudies-literature

2-Amino-6-nitro-1,3-benzothia-zol-3-ium hydrogen sulfate.

Project description:In the title molecular salt, C(7)H(6)N(3)O(2)S(+)·HSO(4) (-), the 2-amino-6-nitro-1,3-benzothia-zole ring system is essentially planar [mean deviation = 0.0605?(4)?Å]. In the crystal, N-H?O and O-H?O hydrogen-bonding inter-actions result in a layer motif.

| S-EPMC3213492 | biostudies-literature

Bis(2-amino-1,3-benzothia-zol-3-ium) tetra-chloridozincate(II).

Project description:The asymmetric unit of the title compound, (C(7)H(7)N(2)S)(2)[ZnCl(4)], contains a network of 2-amino-benzothia-zolium cations and tetra-hedral [ZnCl(4)](2-) anions. The crystal packing is influenced by cation-to-anion N-H?Cl and C-H?Cl hydrogen bonds. The [ZnCl(4)](2-) anions have a distorded tetra-hedral geometry. Inter-molecular ?-? stacking inter-actions are present between neighboring benzene rings, thia-zole and benzene rings and neighboring thia-zole rings [centroid-centroid distances = 3.711?(2), 3.554?(1), 3.536?(2) and 3.572?(1)?Å].

| S-EPMC3120423 | biostudies-literature

1,1,2,2-Tetra-kis(1,3-benzothia-zol-2-yl)ethene chloro-form disolvate.

Project description:The asymmetric unit of the title solvate, C(30)H(16)N(4)S(4)·2CHCl(3), contains one half-molecule of tetrakis(2-benzothiazolyl)ethene, the complete molecule being generated by inversion symmetry, and one molecule of chloroform. Pairs of the benzothia-zole rings attached to the same carbon atom are almost perpendicular to each other, with an angle between planes of 85.74?(4)°. In the crystal, weak C-H?N and C-H?Cl interactions generate a three-dimensional network.

| S-EPMC3008001 | biostudies-literature

1,3-Benzothia-zol-2-amine.

Project description:In the crystal structure of the title compound, C(7)H(6)N(2)S, mol-ecules related by an inversion center are linked via N-H?N hydrogen bonds involving the amino groups, forming dimers. In turn, these dimers are linked via a second N-H?N hydrogen bond, forming an infinite two-dimensional network parallel to (011).

| S-EPMC2977242 | biostudies-literature

tert-Butyl N-[6-(N,N-dipropyl-carbamo-yl)-1,3-benzothia-zol-2-yl]carbamate.

Project description:The title compound C(19)H(27)N(3)O(3)S, crystallizes with two unique mol-ecules in the asymmetric unit. The benzene ring of each benzothia-zole unit carries a dipropyl-carbamoyl substituent in the 6-position and a tert-butyl carbamate unit on each thia-zole ring. In the crystal structure, inter-molecular N-H?N and weak C-H?O hydrogen bonds form centrosymmetric dimers. Additional C-H?O contacts construct a three-dimensional network. A very weak C-H?? contact is also present.

| S-EPMC2979059 | biostudies-literature

Tetra-butyl-ammonium butyl-tetra-chlorido-stannate(IV).

Project description:In the title compound, [N(C4H9)4][Sn(C4H9)Cl4], the Sn(IV) atom of the stannate anion has a trigonal-bipyramidal coordination sphere by two Cl atoms and one butyl chain in the equatorial plane and by two Cl atoms in the apical positions. Two of the four butyl chains of the tetra-butyl-ammonium cation are partially disordered, each with refined site occupancies of 0.691?(6):0.309?(6). Weak C-H?Cl hydrogen-bonding inter-actions help to consolidate the crystal packing, as well as a short Cl?Cl inter-action of 3.295?(2)?Å.

| S-EPMC3790365 | biostudies-literature

6-Bromo-1,3-benzothia-zol-2-amine.

Project description:The r.m.s. deviation from the mean plane for the non-H atoms in the title compound, C(7)H(5)BrN(2)S, is 0.011?Å. In the crystal, the mol-ecules are linked by N-H?N and N-H?Br hydrogen bonds to generate (010) sheets. Weak aromatic ?-? stacking [centroid-to-centroid separation = 3.884?(10)?Å] and possible C-H?Br inter-actions are also observed. The crystal studied was found to be an inversion twin.

| S-EPMC3470373 | biostudies-literature

6-Meth-oxy-1,3-benzothia-zol-2-amine.

Project description:The title compound, C(8)H(8)N(2)OS, is almost planar, the C-C-O-C torsion angle associated with the meth-oxy group being 0.72?(1)°. Inter-molecular amine N-H?N hydrogen-bonding inter-actions form inversion dimers [graph set R(2) (2)(8)] which are extended into chains along the b axis through amine N-H?O hydrogen bonds.

| S-EPMC3394031 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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