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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.


The mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. Atoms with the suffix A are generated by the symmetry operator (−x, y, −z + ) and the symmetry-related water mol­ecule is not shown.
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fig1: The mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. Atoms with the suffix A are generated by the symmetry operator (−x, y, −z + ) and the symmetry-related water mol­ecule is not shown.

Mentions: The mol­ecular structure of the title compound is illustrated in Fig. 1 ▶. The mol­ecule is located on a crystallographic twofold rotation axis that bis­ects the central C9=O3 bond. The planes of the phthalimide unit (N1/C1–C8) and the urea unit [N2—C9(=O3)—N2] are almost normal to one another, with a dihedral angle of 78.62 (9)°. The planes of the symmetry-related phthalimide moieties [N1/C1–C8 and N1i/C1i–C8i; symmetry code: (i) −x, y, −z + ] are inclined to one another by 73.53 (7)°.


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)

The mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. Atoms with the suffix A are generated by the symmetry operator (−x, y, −z + ) and the symmetry-related water mol­ecule is not shown.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig1: The mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. Atoms with the suffix A are generated by the symmetry operator (−x, y, −z + ) and the symmetry-related water mol­ecule is not shown.
Mentions: The mol­ecular structure of the title compound is illustrated in Fig. 1 ▶. The mol­ecule is located on a crystallographic twofold rotation axis that bis­ects the central C9=O3 bond. The planes of the phthalimide unit (N1/C1–C8) and the urea unit [N2—C9(=O3)—N2] are almost normal to one another, with a dihedral angle of 78.62 (9)°. The planes of the symmetry-related phthalimide moieties [N1/C1–C8 and N1i/C1i–C8i; symmetry code: (i) −x, y, −z + ] are inclined to one another by 73.53 (7)°.

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.