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Crystal structure of (1S,2R,6R,7R,8S,12S)-4,10,17-triphenyl-15-thia-4,10-diaza-penta-cyclo[5.5.5.0(1,16).0(2,6).0(8,12)]hepta-deca-13,16-diene-3,5,9,11-tetrone p-xylene hemisolvate.

Noland WE, Kroll NJ, Huisenga MP, Yue RA, Lang SB, Klein ND, Tritch KJ - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield) of an attempted Diels-Alder reaction of 2-(α-styr-yl)thio-phene with N-phenyl-male-imide (2 equivalents) in toluene.Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene mol-ecule is located about an inversion center.In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bi-cyclo-[2.2.2]octene core, forming chains along [001].

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-0431, USA.

ABSTRACT
The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield) of an attempted Diels-Alder reaction of 2-(α-styr-yl)thio-phene with N-phenyl-male-imide (2 equivalents) in toluene. Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene mol-ecule is located about an inversion center. In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bi-cyclo-[2.2.2]octene core, forming chains along [001].

No MeSH data available.


Related in: MedlinePlus

The crystal packing of compound (3) viewed along [100]. Chains of O5⋯Hendo hydrogen bonds form along [001]. p-Xylene and inversion-related pairs (O11⋯H14) of mol­ecules form a checker-board pattern.
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fig6: The crystal packing of compound (3) viewed along [100]. Chains of O5⋯Hendo hydrogen bonds form along [001]. p-Xylene and inversion-related pairs (O11⋯H14) of mol­ecules form a checker-board pattern.

Mentions: In the crystal of (3), the carbonyl atom O5 forms weak hydrogen bonds with the endo face of the bi­cyclo­[2.2.2]octene unit, contacting H2, H6, H8, and H12. These contacts form chains along [001] (see Figs. 6 ▶ and 7 ▶, and Table 1 ▶). Weak O11⋯H14 hydrogen bonds form inversion dimers (Table 1 ▶).


Crystal structure of (1S,2R,6R,7R,8S,12S)-4,10,17-triphenyl-15-thia-4,10-diaza-penta-cyclo[5.5.5.0(1,16).0(2,6).0(8,12)]hepta-deca-13,16-diene-3,5,9,11-tetrone p-xylene hemisolvate.

Noland WE, Kroll NJ, Huisenga MP, Yue RA, Lang SB, Klein ND, Tritch KJ - Acta Crystallogr Sect E Struct Rep Online (2014)

The crystal packing of compound (3) viewed along [100]. Chains of O5⋯Hendo hydrogen bonds form along [001]. p-Xylene and inversion-related pairs (O11⋯H14) of mol­ecules form a checker-board pattern.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257460&req=5

fig6: The crystal packing of compound (3) viewed along [100]. Chains of O5⋯Hendo hydrogen bonds form along [001]. p-Xylene and inversion-related pairs (O11⋯H14) of mol­ecules form a checker-board pattern.
Mentions: In the crystal of (3), the carbonyl atom O5 forms weak hydrogen bonds with the endo face of the bi­cyclo­[2.2.2]octene unit, contacting H2, H6, H8, and H12. These contacts form chains along [001] (see Figs. 6 ▶ and 7 ▶, and Table 1 ▶). Weak O11⋯H14 hydrogen bonds form inversion dimers (Table 1 ▶).

Bottom Line: The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield) of an attempted Diels-Alder reaction of 2-(α-styr-yl)thio-phene with N-phenyl-male-imide (2 equivalents) in toluene.Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene mol-ecule is located about an inversion center.In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bi-cyclo-[2.2.2]octene core, forming chains along [001].

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-0431, USA.

ABSTRACT
The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield) of an attempted Diels-Alder reaction of 2-(α-styr-yl)thio-phene with N-phenyl-male-imide (2 equivalents) in toluene. Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene mol-ecule is located about an inversion center. In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bi-cyclo-[2.2.2]octene core, forming chains along [001].

No MeSH data available.


Related in: MedlinePlus