Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Thio-phene-2-carbonyl azide.

ABSTRACT: The title compound, C5H3N3OS, is almost planar (r.m.s. deviation for the ten non-H atoms = 0.018?Å) and forms an extended layer structure in the (100) plane, held together via hydrogen-bonding inter-actions between adjacent mol-ecules. Of particular note is the occurrence of RC-H?N(-)=N(+)=NR inter-actions between an aromatic C-H group and an azide moiety which, in conjunction with a complementary C-H?O=C inter-action, forms a nine-membered ring.

SUBMITTER: Hsu GC

PROVIDER: S-EPMC3793789 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Thio-phene-2-carbonyl azide.

Hsu Gene C GC Singer Laci M LM Cordes David B DB Findlater Michael M

Acta crystallographica. Section E, Structure reports online 20130724 Pt 8

The title compound, C5H3N3OS, is almost planar (r.m.s. deviation for the ten non-H atoms = 0.018 Å) and forms an extended layer structure in the (100) plane, held together via hydrogen-bonding inter-actions between adjacent mol-ecules. Of particular note is the occurrence of RC-H⋯N(-)=N(+)=NR inter-actions between an aromatic C-H group and an azide moiety which, in conjunction with a complementary C-H⋯O=C inter-action, forms a nine-membered ring. ...[more]

PMID: 24109376

Similar Datasets

Dimethyl 3,3'-diphenyl-2,2'-[(S)-thio-phene-2,5-diylbis(carbonyl-aza-nedi-yl)]dipropano-ate.

Project description:The asymmetric unit of the title compound, C(26)H(26)N(2)O(6)S, contains two independent mol-ecules; each has twofold symmetry with the S atom and the mid-point of the C-C bond of the thio-phene ring located on a twofold rotation axis. In the two mol-ecules, the terminal benzene rings are oriented at dihedral angles of 65.8 (3) and 63.5 (3)° with respect to the central thio-phene rings. The meth-oxy-carbonyl group of one mol-ecule is disordered over two positions with site-occupancy factors of 0.277 (12) and 0.723 (12). Inter-molecular N-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC3007902 | biostudies-literature

Methyl 5-[N,N-bis-(methoxy-carbonyl-meth-yl)amino]-4-cyano-2-methoxy-carbonyl-3-thio-phene-ethan-o-ate.

Project description:In the title compound, C(16)H(18)N(2)O(8)S, derived from ranelic acid, there is a highly substituted thio-phene ring. The crystal structure involves inter-molecular C-H?O and C-H?S hydrogen bonds.

| S-EPMC2959377 | biostudies-literature

2,3,4-Tribromo-thio-phene.

Project description:In the title compound, C(4)HBr(3)S, there are two essentially planar mol-ecules in the asymmetric unit. In the crystal structure, bifurcated C-H⋯Br hydrogen bonds link the mol-ecules into chains. Weak Br⋯Br inter-actions [Br⋯Br = 3.634 (4)-3.691 (4) Å] then lead to undulating sheets in the bc plane.

| S-EPMC2960970 | biostudies-literature

Thio-phene-2-carbaldehyde azine.

Project description:The asymmetric unit of the title compound, C10H8N2S2, is composed of two independent half-mol-ecules, each residing on a center of symmetry. In the crystal, weak C-H⋯π inter-actions join the two symmetry-independent molecules together into interlinked chains parallel to [011]. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100. The refined domain fractions are 0.516 (3) and 0.484 (3).

| S-EPMC3685067 | biostudies-literature

Dimethyl 3,3'-diphenyl-2,2'-[(S)-thio-phene-2,5-diylbis(carbonyl-aza-nedi-yl)]dipropano-ate tetra-hydro-furan monosolvate.

Project description:The title compound, C(26)H(26)N(2)O(6)S·C(4)H(8)O, a solvated bis-amide derivative, is also a chiral amino acid ester with l-phenyl-alanine methyl ester groups as amine substituents. The thio-phene-2,5-dicarboxamide core approximates C(2) point symmetry. The tetra-hydro-furan solvent mol-ecule is linked to the main mol-ecule through an inter-molecular N-H⋯O hydrogen bond. The central ring makes dihedral angles of 90.0 (2) and 76.5 (2)° with the pendant rings.

| S-EPMC2983431 | biostudies-literature

2,5-Dihexyl-thio-phene 1,1-dioxide.

Project description:In the title mol-ecule, C16H28O2S, the two n-hexyl groups are in all-trans conformations. Their C atoms are situated close to the plane of the thio-phene ring with a maximum deviation of 0.718?(6)?Å for one of the terminal methyl groups. In the crystal, a short C-H?O contact is observed between thio-phene 1,1-dioxide groups.

| S-EPMC3589018 | biostudies-literature

2-Iodo-5-nitro-thio-phene.

Project description:The title compound, C(4)H(2)INO(2)S, was synthesized by nitration of iodo-thio-phene with acetyl nitrate. The molecule is essentially planar, withthe nitro group tilted by 1.78?(19)° and the iodine atom displaced by 0.0233?(2)?Å with respect to the thiophene ring. In the crystal structure, adjacent mol-ecules are linked through weak I?O inter-actions [3.039?(2)Å], forming chains extending along the b axis.

| S-EPMC2979622 | biostudies-literature

2,5-Dichloro-thio-phene 1,1-dioxide.

Project description:The complete mol-ecule of the title compound, C(4)H(2)Cl(2)O(2)S, is generated by crystallographic twofold symmetry, with the S atom lying on the rotation axis. In the crystal, the molecules are linked by C-H?O hydrogen bonds..

| S-EPMC2972006 | biostudies-literature

2,5-Diamino-thio-phene-3,4-dicarbonitrile.

Project description:In the title compound, C(6)H(4)N(4)S, the planar mol-ecule lies across a crystallographic mirror plane. In the crystal, the mol-ecules form centrosymmetric dimers through cyclic amino N-H⋯N hydrogen-bonding associations with cyano N-atom acceptors [graph set R(2) (2)(12)] and these dimers are extended through amine-cyano N-H⋯N associations into a three-dimensional network.

| S-EPMC3435714 | biostudies-literature

5-Methyl-phenanthro[2,3-b]thio-phene.

Project description:The title compound, C(17)H(12)S, which crystallises with two molecules in the asymmetric unit, features four fused rings forming an essentially planar mol-ecule, with maximum deviations from the mean plane of 0.078?(2) and 0.080?(2)?Å for C atoms of the thio-phene and phenanthrene groups in both the mol-ecules. The crystal packing features weak C-H?? inter-actions.

| S-EPMC3089194 | 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