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Crystal structures of N-tert-butyl-3-(4-fluoro-phenyl)-5-oxo-4-[2-(tri-fluoro-meth-oxy)phen-yl]-2,5-di-hydro-furan-2-carboxamide and 4-(2H-1,3-benzodioxol-5-yl)-N-cyclo-hexyl-5-oxo-3-[4-(tri-fluoro-meth-yl)phen-yl]-2,5-di-hydro-furan-2-carboxamide.

Roberts SA, Martinez-Ariza G, Hulme C - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The title compounds, C22H19F4NO4, (I), and C25H22F3NO5, (II), each contain a central nearly planar di-hydro-furan-one ring.The r.m.s. deviation from planarity of these rings is 0.015 Å in (I) and 0.027 Å in (II).In (II), the tri-fluoro-methyl substituent is disordered over two sets of sites, with refined occupancies of 0.751 (3) and 0.249 (3).

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Affiliation: Chemistry and Biochemistry, University of Arizona, 1306 E. University Blvd, Tucson, AZ 85721, USA.

ABSTRACT
The title compounds, C22H19F4NO4, (I), and C25H22F3NO5, (II), each contain a central nearly planar di-hydro-furan-one ring. The r.m.s. deviation from planarity of these rings is 0.015 Å in (I) and 0.027 Å in (II). The mol-ecules are T-shaped, with the major conformational difference being the O-C-C-O torsion angle [-178.9 (1) in (I) and 37.7 (2)° in (II)]. In the crystal of (I), mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [001] while in (II) mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [010]. In (II), the tri-fluoro-methyl substituent is disordered over two sets of sites, with refined occupancies of 0.751 (3) and 0.249 (3).

No MeSH data available.


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The mol­ecular structure of (I). Anisotropically refined atoms are shown as 50% probability displacement ellipsoids.
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fig1: The mol­ecular structure of (I). Anisotropically refined atoms are shown as 50% probability displacement ellipsoids.

Mentions: The mol­ecular structures of N-tert-butyl-3-(4-fluoro­phen­yl)-5-oxo-4-[2-(tri­fluoro­meth­oxy)phen­yl]-2,5-di­hydrofuran-2-carboxamide (I) (Fig. 1 ▸) and 4-(2H-1,3-benzodioxol-5-yl)-N-cyclo­hexyl-5-oxo-3-[4-(tri­fluoro­meth­yl)phen­yl]-2,5-di­hydrofuran-2-carboxamide (II) (Fig. 2 ▸) are similar. The mol­ecules are T-shaped, with the major conformational difference being the O1—C—C—O2 torsion angle. In (I), this torsion angle is −178.9 (1)°, whereas in (II), it is 37.7 (2)°.


Crystal structures of N-tert-butyl-3-(4-fluoro-phenyl)-5-oxo-4-[2-(tri-fluoro-meth-oxy)phen-yl]-2,5-di-hydro-furan-2-carboxamide and 4-(2H-1,3-benzodioxol-5-yl)-N-cyclo-hexyl-5-oxo-3-[4-(tri-fluoro-meth-yl)phen-yl]-2,5-di-hydro-furan-2-carboxamide.

Roberts SA, Martinez-Ariza G, Hulme C - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structure of (I). Anisotropically refined atoms are shown as 50% probability displacement ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384610&req=5

fig1: The mol­ecular structure of (I). Anisotropically refined atoms are shown as 50% probability displacement ellipsoids.
Mentions: The mol­ecular structures of N-tert-butyl-3-(4-fluoro­phen­yl)-5-oxo-4-[2-(tri­fluoro­meth­oxy)phen­yl]-2,5-di­hydrofuran-2-carboxamide (I) (Fig. 1 ▸) and 4-(2H-1,3-benzodioxol-5-yl)-N-cyclo­hexyl-5-oxo-3-[4-(tri­fluoro­meth­yl)phen­yl]-2,5-di­hydrofuran-2-carboxamide (II) (Fig. 2 ▸) are similar. The mol­ecules are T-shaped, with the major conformational difference being the O1—C—C—O2 torsion angle. In (I), this torsion angle is −178.9 (1)°, whereas in (II), it is 37.7 (2)°.

Bottom Line: The title compounds, C22H19F4NO4, (I), and C25H22F3NO5, (II), each contain a central nearly planar di-hydro-furan-one ring.The r.m.s. deviation from planarity of these rings is 0.015 Å in (I) and 0.027 Å in (II).In (II), the tri-fluoro-methyl substituent is disordered over two sets of sites, with refined occupancies of 0.751 (3) and 0.249 (3).

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry and Biochemistry, University of Arizona, 1306 E. University Blvd, Tucson, AZ 85721, USA.

ABSTRACT
The title compounds, C22H19F4NO4, (I), and C25H22F3NO5, (II), each contain a central nearly planar di-hydro-furan-one ring. The r.m.s. deviation from planarity of these rings is 0.015 Å in (I) and 0.027 Å in (II). The mol-ecules are T-shaped, with the major conformational difference being the O-C-C-O torsion angle [-178.9 (1) in (I) and 37.7 (2)° in (II)]. In the crystal of (I), mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [001] while in (II) mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [010]. In (II), the tri-fluoro-methyl substituent is disordered over two sets of sites, with refined occupancies of 0.751 (3) and 0.249 (3).

No MeSH data available.


Related in: MedlinePlus