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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].

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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

Selected database survey entries: substructure (14) was the basis of the survey. The di­imide (15) has been reported several times as a ligand. The coumarin-derived double adduct (16) is the only entry that is spiro-fused to a six-membered ring.
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fig8: Selected database survey entries: substructure (14) was the basis of the survey. The di­imide (15) has been reported several times as a ligand. The coumarin-derived double adduct (16) is the only entry that is spiro-fused to a six-membered ring.

Mentions: A search of the Cambridge Structural Database (Version 5.35, Update November 2013; Groom & Allen, 2014 ▶) was performed for meso structures derived from the parent structure (14); see Fig. 8 ▶. Fifteen organometallic entries were found, including inter­penetrating nets (Zhang et al., 2011 ▶), container complexes (Liu et al., 2007 ▶), and other multi-metal-center complexes (Yu et al., 2012 ▶; Zhang, 2012 ▶). Thirteen organic entries were found, including the aforementioned (7), (8), and (11); an ammonia derivative (15) used as a ligand for inter­penetrating nets (Song et al., 2012 ▶); and a coumarin-derived double-Diels–Alder adduct (16) (Nicolaides et al., 1997 ▶).


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)

Selected database survey entries: substructure (14) was the basis of the survey. The di­imide (15) has been reported several times as a ligand. The coumarin-derived double adduct (16) is the only entry that is spiro-fused to a six-membered ring.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig8: Selected database survey entries: substructure (14) was the basis of the survey. The di­imide (15) has been reported several times as a ligand. The coumarin-derived double adduct (16) is the only entry that is spiro-fused to a six-membered ring.
Mentions: A search of the Cambridge Structural Database (Version 5.35, Update November 2013; Groom & Allen, 2014 ▶) was performed for meso structures derived from the parent structure (14); see Fig. 8 ▶. Fifteen organometallic entries were found, including inter­penetrating nets (Zhang et al., 2011 ▶), container complexes (Liu et al., 2007 ▶), and other multi-metal-center complexes (Yu et al., 2012 ▶; Zhang, 2012 ▶). Thirteen organic entries were found, including the aforementioned (7), (8), and (11); an ammonia derivative (15) used as a ligand for inter­penetrating nets (Song et al., 2012 ▶); and a coumarin-derived double-Diels–Alder adduct (16) (Nicolaides et al., 1997 ▶).

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