Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Dithian-2-one azine.

ABSTRACT: In an asymmetric unit of the title compound, C(8)H(12)N(2)S(4), there are two crystallographically independent half mol-ecules lying on inversion centers. One of the mol-ecules is disordered over two positions with relative occupancies of 82.0?(2) and 18.0?(2) for the major and minor components. In the crystal structure, mol-ecules are linked into a three-dimensional framework via inter-molecular C-H?N hydrogen-bonding inter-actions.

SUBMITTER: Wang YB

PROVIDER: S-EPMC2983825 | biostudies-other | 2010 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

1,3-Dithian-2-one azine.

Wang Yan-Bo YB Shi Yan Y Liu Xiao-Lan XL Liu Yong-Hong YH

Acta crystallographica. Section E, Structure reports online 20100327 Pt 4

In an asymmetric unit of the title compound, C(8)H(12)N(2)S(4), there are two crystallographically independent half mol-ecules lying on inversion centers. One of the mol-ecules is disordered over two positions with relative occupancies of 82.0 (2) and 18.0 (2) for the major and minor components. In the crystal structure, mol-ecules are linked into a three-dimensional framework via inter-molecular C-H⋯N hydrogen-bonding inter-actions. ...[more]

PMID: 21580759

Similar Datasets

Bis(1,3-dimethyl-1,3-diazinan-2-one)dinitratodioxidouranium(VI).

Project description:The title compound, [U(NO(3))(2)O(2)(C(6)H(12)N(2)O)(2)], exhibits a hexa-gonal-bipyramidal geometry around the U(VI) ion, which is situated on an inversion centre and coordinated by two oxide ligands in the axial positions, and four O atoms from two bidentate NO(3) (-) and two O atoms from two 1,3-dimethyl-1,3-diazinan-2-one (DMPU) ligands in the equatorial plane. These ligands are located in trans positions. The -(CH(2))(3)- moiety in the DMPU ligand is disordered over two positions in a 0.786?(11):0.214?(11) ratio.

| S-EPMC3050256 | biostudies-literature

1-Methyl-1,3-diazinan-2-one.

Project description:In the crystal structure of the title compound, C(5)H(10)N(2)O, mol-ecules are connected via pairs of strong N-H⋯O hydrogen bonds into centrosymmetric dimers, which are stacked along the a axis. The molecule is not planar, the dihedral angle between the N/C/N and C/C/C planes being 42.1(1)°.

| S-EPMC3344588 | biostudies-literature

Poly[bis-(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)].

Project description:In the title coordination polymer, [Zr(C8H2O6)(C6H12N2O)2] n , the Zr(IV) atom, which lies on a crystallographic twofold rotation axis, is coordinated by two O,O'-bidentate 2,5-dioxidoterephthalate (DHTP(4-)) ligands and two O-bonded 1,3-dimethyl-1,3-diazinan-2-one (DMPU) ligands (the latter in a cis orientation) in a distorted ZrO6 octa-hedral geometry. The deprotonated hy-droxy and carb-oxy O atoms of the DHTP(4-) ligand chelate the Zr(IV) ion via a six-membered ring; the dihedral angle between the carboxyl-ate group and the aromatic ring is 19.94?(11)°. The DHTP(4-) ligand is completed by crystallographic inversion symmetry and coordinates to two Zr(IV) atoms, thereby forming polymeric zigzag chains propagating in the c-axis direction.

| S-EPMC3588472 | biostudies-literature

2,3-Diphenyl-1,3-thia-zolidin-4-one.

Project description:The title compound, C15H13NOS, is a chiral mol-ecule crystallized as a racemate, with two molecules in the asymmetric unit. In each of the mol-ecules, the five-membered thia-zine ring has an envelope conformation, with the S atom forming the flap. In one mol-ecule, the angle between the two phenyl-ring planes is 82.77?(7)°, while in the other it is 89.12?(6)°. In the crystal, mol-ecules are linked into chains along the b-axis direction by C-H?O hydrogen bonds.

| S-EPMC4158525 | biostudies-literature

Spiro-[1,3-dioxolane-2,3'-indolin]-2'-one.

Project description:The title compound, C(10)H(9)NO(3), was synthesized by the condensation reaction of isatin (systematic name 1H-indole-2,3-dione) with glycol in presence of p-toluene-sulfonic acid. The indol-2-one ring system is essentially planar [N-C-C-C torsion angle = 3.1?(2)°], and the 1,3-dioxolane ring is slightly distorted. The crystal structure exhibits inter-molecular N-H?O hydrogen bonds.

| S-EPMC2979575 | biostudies-literature

Spiro-[cyclo-propane-1,3'-indolin]-2'-one.

Project description:In the title mol-ecule, C(10)H(9)NO, the dihedral angle between the mean plane of the cyclo-propane ring and the essentially planar [maximum deviation = 0.032 (2) Å] indole ring system is 87.65 (17)°. In the crystal, inter-molecular N-H⋯O hydrogen bonds link mol-ecules into one-dimensional chains along [100].

| S-EPMC3200736 | biostudies-literature

1,3-Dibenzyl-1H-benzimidazol-2(3H)-one.

Project description:In the mol-ecular structure of the title compound, C(21)H(18)N(2)O, the fused-ring system is essentially planar, the largest deviation from the mean plane being 0.0121 (9) Å. The O atom and adjacent C atom are located in Wyckoff position 4e on a twofold axis (0, y, 1/4). The two benzyl groups are almost perpendicular to the benzimidazole plane, but point in opposite directions. The dihedral angle between the benzimidazole mean plane and the phenyl ring is 81.95 (5)°, whereas that between the two benzyl groups is 60.96 (7)°.

| S-EPMC3238894 | biostudies-literature

3-[2-(1H-1,3-Benzodiazol-2-yl)eth-yl]-1,3-oxazolidin-2-one.

Project description:In the title compound, C(12)H(13)N(3)O(2), the dihedral angle between the oxazolone ring and the benzimidazole unit is 45.0?(5)°, exhibiting a staggered conformation at the C?-C? bond. In the crystal, a strong N-H?N hydrogen bond links the mol-ecules into a C(4) chain along the c axis while a C-H?O hydrogen-bonding inter-action generates a C(5) chain along the a axis, i.e. perpendicular to the other chain.

| S-EPMC3089160 | biostudies-literature

1,3-Bis(prop-2-yn-yl)-1H-1,3-benzimid-azol-2(3H)-one.

Project description:In the title compound, C(13)H(10)N(2)O, the fused-ring system is essentially planar, the largest deviation from the mean plane being 0.015?(1)?Å. The two propynyl groups are nearly perpendicular to the benzimidazole plane, making dihedral angles of 85?(3) and 80?(2)?°, and point in opposite directions. There are two short inter-molecular C-H?O contacts to the carbonyl O atom, one involving the acetyl-enic H atom and the other a H atom of the methyl-ene group.

| S-EPMC3089259 | biostudies-literature

Asymmetric one-pot synthesis of 1,3-oxazolidines and 1,3-oxazinanes via hemiaminal intermediates.

Project description:A highly efficient method for the enantioselective one-pot synthesis of 1,3-oxazolidines and 1,3-oxazinanes has been reported. The reaction proceeds via the formation of hemiaminal intermediates obtained by the enantioselective addition of respective alcohols to imines catalyzed by a chiral magnesium phosphate catalyst, followed by intramolecular cyclization under mildly basic conditions. A wide range of substrates have been converted to the respective chiral heterocyclic products in high yields and with excellent enantioselectivities using this one-pot procedure.

| S-EPMC4136672 | 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