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Crystal structure of 1,3-bis-(1,3-dioxoisoindolin-1-yl)urea dihydrate: a urea-based anion receptor.

Medrano F, Lujano S, Godoy-Alcántar C, Tlahuext H - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The planes of the phthalimide moieties and the urea unit are almost normal to one another, with a dihedral angle of 78.62 (9)°.In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional framework structure.The crystal packing also features C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [centroid-centroid distance = 3.6746 (15) Å] involving the benzene rings of neighbouring phthalimide moieties.

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Affiliation: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001 Col., Chamilpa, CP 62209, Cuernavaca, Mexico.

ABSTRACT
The whole mol-ecule of the title compound, C17H10N4O5·2H2O, is generated by twofold rotation symmetry and it crystallized as a dihydrate. The planes of the phthalimide moieties and the urea unit are almost normal to one another, with a dihedral angle of 78.62 (9)°. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional framework structure. The crystal packing also features C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [centroid-centroid distance = 3.6746 (15) Å] involving the benzene rings of neighbouring phthalimide moieties.

No MeSH data available.


Two mol­ecules of the title compound showing the offset π–π inter­actions involving the benzene rings of neighbouring phthalimide moieties (dashed line).
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fig4: Two mol­ecules of the title compound showing the offset π–π inter­actions involving the benzene rings of neighbouring phthalimide moieties (dashed line).

Mentions: In the crystal, mol­ecules are linked by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional framework structure (Table 1 ▶ and Fig. 2 ▶). The solvent water mol­ecules, which occupy general positions, take part in the hydrogen-bonding network (Table 1 ▶ and Figs. 2 ▶ and 3 ▶). The O atom of the water mol­ecules, O4, is an acceptor of one H atom and simultaneously a donor of their two H atoms and enclose (24) and (15) ring motifs (Table 1 ▶ and Fig. 3 ▶). The crystal packing is reinforced by C—H⋯O hydrogen bonds, and slipped parallel π–π inter­actions (Fig. 4 ▶) involving benzene rings of neighbouring phthalimide moieties [Cg⋯Cgi = 3.6746 (15) Å; normal distance = 3.3931 (9) Å; slippage = 1.411 Å; Cg is the centroid of the C1–C6 ring; symmetry code: (i) −x + , −y + , −z + 2].


Crystal structure of 1,3-bis-(1,3-dioxoisoindolin-1-yl)urea dihydrate: a urea-based anion receptor.

Medrano F, Lujano S, Godoy-Alcántar C, Tlahuext H - Acta Crystallogr Sect E Struct Rep Online (2014)

Two mol­ecules of the title compound showing the offset π–π inter­actions involving the benzene rings of neighbouring phthalimide moieties (dashed line).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257348&req=5

fig4: Two mol­ecules of the title compound showing the offset π–π inter­actions involving the benzene rings of neighbouring phthalimide moieties (dashed line).
Mentions: In the crystal, mol­ecules are linked by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional framework structure (Table 1 ▶ and Fig. 2 ▶). The solvent water mol­ecules, which occupy general positions, take part in the hydrogen-bonding network (Table 1 ▶ and Figs. 2 ▶ and 3 ▶). The O atom of the water mol­ecules, O4, is an acceptor of one H atom and simultaneously a donor of their two H atoms and enclose (24) and (15) ring motifs (Table 1 ▶ and Fig. 3 ▶). The crystal packing is reinforced by C—H⋯O hydrogen bonds, and slipped parallel π–π inter­actions (Fig. 4 ▶) involving benzene rings of neighbouring phthalimide moieties [Cg⋯Cgi = 3.6746 (15) Å; normal distance = 3.3931 (9) Å; slippage = 1.411 Å; Cg is the centroid of the C1–C6 ring; symmetry code: (i) −x + , −y + , −z + 2].

Bottom Line: The planes of the phthalimide moieties and the urea unit are almost normal to one another, with a dihedral angle of 78.62 (9)°.In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional framework structure.The crystal packing also features C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [centroid-centroid distance = 3.6746 (15) Å] involving the benzene rings of neighbouring phthalimide moieties.

View Article: PubMed Central - HTML - PubMed

Affiliation: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001 Col., Chamilpa, CP 62209, Cuernavaca, Mexico.

ABSTRACT
The whole mol-ecule of the title compound, C17H10N4O5·2H2O, is generated by twofold rotation symmetry and it crystallized as a dihydrate. The planes of the phthalimide moieties and the urea unit are almost normal to one another, with a dihedral angle of 78.62 (9)°. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional framework structure. The crystal packing also features C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [centroid-centroid distance = 3.6746 (15) Å] involving the benzene rings of neighbouring phthalimide moieties.

No MeSH data available.