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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).

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

Part of the crystal structure of (I) viewed along [100]. The hydrogen bonds linking the mol­ecules into chains along [001] are shown as dotted lines.
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fig3: Part of the crystal structure of (I) viewed along [100]. The hydrogen bonds linking the mol­ecules into chains along [001] are shown as dotted lines.

Mentions: In both crystals, N—H⋯O hydrogen bonds connect the mol­ecules into chains which run, in (I) along the c-axis direction (Table 1 ▸), and in (II) along the b-axis direction (Table 2 ▸). The hydrogen-bonding graph set is C(4) in both (I) and (II). The partial packing plots of (I) (Fig. 3 ▸) and (II) (Fig. 4 ▸) illustrate the hydrogen-bonding motifs.


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)

Part of the crystal structure of (I) viewed along [100]. The hydrogen bonds linking the mol­ecules into chains along [001] are shown as dotted lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig3: Part of the crystal structure of (I) viewed along [100]. The hydrogen bonds linking the mol­ecules into chains along [001] are shown as dotted lines.
Mentions: In both crystals, N—H⋯O hydrogen bonds connect the mol­ecules into chains which run, in (I) along the c-axis direction (Table 1 ▸), and in (II) along the b-axis direction (Table 2 ▸). The hydrogen-bonding graph set is C(4) in both (I) and (II). The partial packing plots of (I) (Fig. 3 ▸) and (II) (Fig. 4 ▸) illustrate the hydrogen-bonding motifs.

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