Browse
Submit Data
Databases
API
Help

Dataset Information

42 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Thio-phene-2-carbaldehyde azine.

ABSTRACT: 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?? 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).

SUBMITTER: Geiger DK

PROVIDER: S-EPMC3685067 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Thio-phene-2-carbaldehyde azine.

Geiger David K DK Geiger H Cristina HC Szczesniak Laura M LM

Acta crystallographica. Section E, Structure reports online 20130518 Pt 6

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). ...[more]

PMID: 23795086

Similar Datasets

Thio-phene-2-carbaldehyde 2,4-dinitro-phenyl-hydrazone.

Project description:In the approximately planar molecule of the title compound, C(11)H(8)N(4)O(4)S, the dihedral angle between the thio-phene and benzene rings is 5.73 (10)°. In the crystal structure, bifurcated inter/intra-molecular N-H⋯(O,O) hydrogen bonds are present. The intermolecular links lead to inversion dimers containing an R(2) (2)(12) graph-set motif.

| S-EPMC2959885 | biostudies-literature

3-[(2-Formyl-thio-phen-3-yl)(hy-droxy)meth-yl]thio-phene-2-carbaldehyde.

Project description:In the title compound, C(11)H(8)O(3)S(2), the dihedral angle between the mean planes of the two thio-phene rings is 65.10?(10)°. Intra-molecular C-H?O inter-actions form S(6) and S(7) ring motifs. In the crystal, chains along the a axis are formed by C-H?O inter-actions. Adjacent chains are connected into a three-dimensional network by C-H?O and O-H?O inter-actions.

| S-EPMC3254520 | biostudies-literature

Some chalcones derived from thio-phene-3-carbaldehyde: synthesis and crystal structures.

Project description:The synthesis, spectroscopic data and crystal and mol-ecular structures of four 3-(3-phenyl-prop-1-ene-3-one-1-yl)thio-phene derivatives, namely 1-(4-hydroxy-phen-yl)-3-(thio-phen-3-yl)prop-1-en-3-one, C13H10O2S, (1), 1-(4-meth-oxy-phen-yl)-3-(thio-phen-3-yl)prop-1-en-3-one, C14H12O2S, (2), 1-(4-eth-oxy-phen-yl)-3-(thio-phen-3-yl)prop-1-en-3-one, C15H14O2S, (3), and 1-(4--bromophen-yl)-3-(thio-phen-3-yl)prop-1-en-3-one, C13H9BrOS, (4), are described. The four chalcones have been synthesized by reaction of thio-phene-3-carbaldehyde with an aceto-phenone derivative in an absolute ethanol solution containing potassium hydroxide, and differ in the substituent at the para position of the phenyl ring: -OH for 1, -OCH3 for 2, -OCH2CH3 for 3 and -Br for 4. The thio-phene ring in 4 was found to be disordered over two orientations with occupancies 0.702?(4) and 0.298?(4). The configuration about the C=C bond is E. The thio-phene and phenyl rings are inclined by 4.73?(12) for 1, 12.36?(11) for 2, 17.44?(11) for 3 and 46.1?(6) and 48.6?(6)° for 4, indicating that the -OH derivative is almost planar and the -Br derivative deviates the most from planarity. However, the substituent has no real influence on the bond distances in the ?,?-unsaturated carbonyl moiety. The mol-ecular packing of 1 features chain formation in the a-axis direction by O-H?O contacts. In the case of 2 and 3, the packing is characterized by dimer formation through C-H?O inter-actions. In addition, C-H??(thio-phene) inter-actions in 2 and C-H?S(thio-phene) inter-actions in 3 contribute to the three-dimensional architecture. The presence of C-H??(thio-phene) contacts in the crystal of 4 results in chain formation in the c-axis direction. The Hirshfeld surface analysis shows that for all four derivatives, the highest contribution to surface contacts arises from contacts in which H atoms are involved.

| S-EPMC6659342 | biostudies-literature

Biphenyl-4-carbaldehyde azine.

Project description:The complete mol-ecule of the title compound, C(26)H(20)N(2), is generated by crystallographic inversion symmetry. The terminal phenyl ring is twisted by 19.2 (1)° with respect to the adjacent phenyl-ene ring.

| S-EPMC2959875 | biostudies-literature

1-Benzothio-phene-2-carbaldehyde 4-ethyl-thio-semicarbazone.

Project description:The title compound, C(13)H(15)N(3)S(2), crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78?(8)° for mol-ecule A and 8.18?(13)° for mol-ecule B. Weak intra-molecular N-H?N inter-actions contribute to the planarity of the semicarbazone units in both mol-ecules and each mol-ecule adopts an E configuration with respect to the C=N bonds. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N-H?S hydrogen bonds, augmented by C-H?S inter-actions for mol-ecule A and C-H?S inter-actions for mol-ecule B. Weak C-H?? inter-actions stack the dimers of both mol-ecules into columns down the a axis.

| S-EPMC2968090 | biostudies-other

5-[(2-Hy-droxy-eth-yl)(meth-yl)amino]-thio-phene-2-carbaldehyde.

Project description:In the title compound, C8H11NO2S, the aldehyde group is approximately coplanar with the thio-phene ring [maximum deviation = 0.023 (2) Å]. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds into supra-molecular chains propagating along the a-axis direction.

| S-EPMC4050996 | biostudies-literature

1H-Indole-3-carbaldehyde azine.

Project description:The molecule of the title compound, C(18)H(14)N(4), lies on a center of inversion such that there is one half-mol-ecule in the asymmetric unit. The N-N single bond adopts a trans configuration and the indole fused-ring system is nearly coplanar with the -CH=N-N=CH- fragment [dihedral angle = 9.8?(2)°]. Adjacent mol-ecules are linked by indole-azine N-H?N hydrogen bonds into a layer motif.

| S-EPMC2960762 | biostudies-literature

Crystal structure of 5-[bis-(4-eth-oxy-phenyl)amino]-thio-phene-2-carbaldehyde.

Project description:In the title compound, C21H21NO3S, the planes of the two benzene rings are nearly perpendicular to one another [dihedral angle = 84.50 (10)°] and they are oriented with respect to the plane of the thio-phene ring at dihedral angles of 59.15 (9) and 66.61 (9)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming supra-molecular chains propagating along the b-axis direction.

| S-EPMC4186151 | biostudies-literature

5-{[(E)-2-(4-Iodo-phen-yl)hydrazinyl-idene]meth-yl}thio-phene-2-carbaldehyde.

Project description:The title compound, C(12)H(9)IN(2)OS, has an overall U-shape, with a dihedral angle of 21.4 (3)° between the thio-phene and benzene rings. In the crystal, supra-molecular chains mediated by N-H⋯O hydrogen bonds are formed along the b-axis direction.

| S-EPMC2979975 | biostudies-literature

(R)-2-(2-Methoxy-phen-yl)-2,5-dihydro-thio-phene-3-carbaldehyde.

Project description:In the title compound, C(12)H(12)O(2)S, the asymmetric unit contains two independent mol-ecules. The chiral C atoms of both mol-ecules were established to be in the R configuration. In both mol-ecules, the 2,5-dihydro-thio-phene rings adopt S-envelope conformations wherein the S atoms are displaced by 0.315?(5) and -0.249?(5)?Å from the mean planes of the remaining ring atoms. In the crystal, the molecules are linked by weak C-H?O interactions.

| S-EPMC2979862 | biostudies-other

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