Browse
Submit Data
Databases
API
Help
Login

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

10-(1,3-Benzothia-zol-2-yl)-1,1,7,7-tetra-methyl-2,3,6,7-tetra-hydro-1H,5H,11H-pyrano[3,2-g]pyrido[3,2,1-hi]quinoline.

ABSTRACT: In the title compound, C(26)H(26)N(2)O(2)S, the dihedral angle between the benzothia-zole and coumarin rings is 8.34?(7)°, indicating that the overall benzothia-zole substituent is almost coplanar with the coumarin rings. An intra-molecular S?O [2.813?(1)?Å] contact may help to stabilize the mol-ecular conformation. In the crystal structure, ?-? stacking inter-actions [centroid-centroid distances = 3.480?(2)?Å] link pairs of mol-ecules.

SUBMITTER: Park KM

PROVIDER: S-EPMC2983933 | BioStudies | 2010-01-01T00:00:00Z

REPOSITORIES: biostudies

ACCESS DATA

Json Xml

Similar Datasets

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].

1000-01-01 | S-EPMC3120423 | BioStudies

1,3-Benzothia-zolium tetra-chlorido-aurate(III) tetra-hydro-furan solvate.

Project description:In the crystal structure of the title ionic compound (C(7)H(6)NS)[AuCl(4)]·C(4)H(8)O, the [AuCl(4)](-) anion shows a typical square-planar geometry. Numerous weak C-H?Cl hydrogen bonds between [AuCl(4)](-) and the 1,3-benzothia-zolium units form layers comprised of 24-membered rings in which hydrogen-bonded tetra-hydro-furan (THF) solvent mol-ecules are accommodated. C-H?Cl inter-actions between THF and [AuCl(4)](-) from adjacent layers result in bilayers. These are further stabilized by ?-? inter-actions between the thia-zole and benzene rings [centroid-centroid distance = 3.971?(3)?Å], resulting in the formation of a three-dimensional supra-molecular assembly.

2009-01-01 | S-EPMC2968643 | BioStudies

7H-[1,2]Benzothia-zolo[3,2-b]quinazoline 5,5-dioxide.

Project description:In the title compound, C(14)H(10)N(2)O(2)S, the benzothia-zole and quinazoline ring systems are essentially planar with maximum deviations of 0.0127?(16) and 0.1588?(15)?Å, respectively, and make a dihedral angleof 3.02?(5)°, which shows that the entire mol-ecule is almost planar. The O atoms deviate from the benzothia-zole ring system by 1.2231?(14) and -1.1989?(15)?Å. The crystal packing features non-classical C-H?O hydrogen bonds and is further consolidated by ?-? inter-actions [centroid-centroid distances = 3.7568?(8) and 3.8848?(9)?Å].

1000-01-01 | S-EPMC3515187 | BioStudies

Dimethyl [(4-fluoro-phen-yl)(6-methoxy-benzothia-zol-2-ylamino)meth-yl]phospho-nate.

Project description:In the mol-ecule of title compound, C(17)H(18)FN(2)O(4)PS, both the benzene ring with its conjunction C atom and the benzothia-zole ring with its conjunction N atom are close to planar (the maximum deviations are 0.0267 and 0.0427?Å for the benzene and benzothiazole rings, respectively), the dihedral angle between the planes of the benzothia-zole and benzene rings is 119.05?(3)°. The mol-ecular packing is stabilized by inter-molecular N-H?O, C-H?N and C-H?F hydrogen bonding, and by C-H?? and ?-? stacking inter-actions [centroid-centroid distances = 2.99?(2), 2.96?(3), 2.88?(2) and 3.773?(4)?Å].

2009-01-01 | S-EPMC2969702 | BioStudies

2-(1,3-Benzothia-zol-2-ylsulfan-yl)-1-phenyl-ethanone.

Project description:In the mol-ecule of the title compound, C(15)H(11)NOS(2), the 1,3-benzothia-zole ring is oriented at a dihedral angle of 6.61?(6)° with respect to the phenyl ring. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules in a herring-bone arrangement along the b axis and ?-? contacts between the thia-zole and phenyl rings [centroid-centroid distance = 3.851?(1)?Å] may further stabilize the structure.

1000-01-01 | S-EPMC2970398 | BioStudies

N-[(E)-Thio-phen-2-yl-methyl-idene]-1,3-benzothia-zol-2-amine.

Project description:In the title thio-phene-derived Schiff base compound, C(12)H(8)N(2)S(2), the thio-phene ring is slighty rotated from the benzothia-zole group mean plane, giving a dihedral angle of 12.87?(6)°. The largest displacement of an atom in the mol-ecule from the nine-atom mean plane defined by the non-H atoms of the benzothia-zole ring system is 0.572?(1)?Å, exhibited by the C atom at the 3-position of the thio-phene ring. In the crystal, weak C-H?S hydrogen bonds involving the thio-phene group S atom and the 4-position thio-phene C-H group of a symmetry-related mol-ecule lead to an infinite one-dimensional chain colinear with the c axis. The structure is further stabilized by ?-? inter-actions; the distance between the thia-zole ring centroid and the centroid of an adjacent benzene ring is 3.686?(1)?Å. The crystal studied was an inversion twin with the ratio of components 0.73?(3):0.27?(3).

1000-01-01 | S-EPMC3414944 | BioStudies

N-(Prop-2-yn-1-yl)-1,3-benzothia-zol-2-amine.

Project description:In the title compound, C(10)H(8)N(2)S, the 2-amino-benzothia-zole and propyne groups are not coplanar [dihedral angle = 71.51?(1)°]. The crystal structure is stabilized by strong inter-molecular N-H?N hydrogen bonds and C-H?C, C-H?? and F-type aromatic-aromatic [centroid-centroid distance = 3.7826?(12)?Å] inter-actions are also observed.

2011-01-01 | S-EPMC3201401 | BioStudies

The 1:1 cocrystal of rac-7-oxabicyclo-[2.2.1]heptane-2,3-dicarboxylic acid and 2-amino-benzothia-zole.

Project description:In the crystal structure of the title compound, rac-7-oxabicyclo-[2.2.1]heptane-2,3-dicarboxylic acid-2-amino-benzo-thia-zole (1/1), C(8)H(10)O(5)·C(7)H(6)N(2)S, mol-ecules of each component are linked into centrosymmetric dimers by inter-molecular N-H?O hydrogen bonds. These dimers are connected by O-H?O hydrogen bonds into a chain along the b axis. In addition, ?-? inter-actions between aromatic heterocycles occur [centroid-centroid distance of 3.4709?Å and inter-planar spacing of 3.4374?Å between symmetry-related benzothia-zole ring systems.

1000-01-01 | S-EPMC2962073 | BioStudies

2-(6-Phenyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-3-yl)-1,3-benzothia-zole.

Project description:In the title compound, C(17)H(11)N(5)S(2), the dihedral angles formed between the triazole ring and the benzene ring and the 1,3-benzothia-zole ring system are 8.67?(8) and 13.90?(9)°, respectively. The conformation of the triazolo-thia-diazin-3-yl fused ring system is a twisted half-chair. Overall, the mol-ecule adopts a flattened shape. Supra-molecular helical chains along the a axis sustained by C-H?N inter-actions are found in the crystal structure. These are linked via C-H?? contacts as well as ?-? [centroid-centroid distance = 3.5911?(12)?Å] inter-actions between the triazole and thia-zole rings.

2011-01-01 | S-EPMC3201480 | BioStudies

[2-(1,3-Benzothia-zol-2-ylmeth-oxy)-5-bromo-phen-yl](4-chloro-phen-yl)methanone.

Project description:In the title compound, C21H13BrClNO2S, the dihedral angle between the planes of the benzothia-zole and chloro-phenyl-methanone groups is 71.34?(6)°. In the crystal, weak C-H?N hydrogen bonds lead to dimer formation, whereas Br?Cl short contacts [3.4966?(11)?Å] form infinite chains along the a-axis direction. Further, the C-H?O, C-H?? and ?-? [centroid-centroid distance = 3.865?(2)?Å] inter-actions stabilize the three-dimensional network.

1000-01-01 | S-EPMC3588233 | BioStudies

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