Dibenzo-18-crown-6–picric acid–water (1/2/3)

Muhammad Idiris Saleh,Mohd Mustaqim Rosli,Eny Kusrini,Hoong-Kun Fun

doi:10.1107/s1600536808018485

Muhammad Idiris Saleh, Mohd Mustaqim Rosli + Show 2 more

Open Access

https://doi.org/10.1107/s1600536808018485

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Abstract

In the crown ether ring of the title compound, C20H24O6·2C6H3N3O7·3H2O, the O—C(H2)—C(H2)—O torsion angles indicate a gauche conformation of the ethyleneoxy units, while the C—O—C—C torsion angles indicate planarity of these segments; the dihedral angle between the two benzene rings is 44.53 (13)°. In both picric acid molecules, one of the nitro groups is twisted away from the attached ring. The molecules are linked into chains along the b axis via intermolecular O—H⋯O hydrogen bonds. In addition, the crystal structure is stabilized by C—H⋯O hydrogen bonds and π–π interactions [centroid–centroid distance between benzene rings = 3.5697 (16) Å].

Highlights

In the crown ether ring of the title compound, C20H24O6Á2C6H3N3O7Á3H2O, the O—C(H2)—C(H2)—O torsion angles indicate a gauche conformation of the ethyleneoxy units, while the C—O—C—C torsion angles indicate planarity of these segments; the dihedral angle between the two benzene rings is 44.53 (13)
The molecules are linked into chains along the b axis via intermolecular O— HÁ Á ÁO hydrogen bonds
The crystal structure is stabilized by C—HÁ Á ÁO hydrogen bonds and – interactions [centroid–centroid distance between benzene rings = 3.5697 (16) A ]

Summary

Data collection

Refinement R[F 2 > 2(F 2)] = 0.044 wR(F 2) = 0.110 S = 1.06 5431 reflections 550 parameters. 1 restraint H-atom parameters constrained Ámax = 0.40 e A À3 Ámin = À0.33 e A À3. In the crown ether ring of the title compound, C20H24O6Á2C6H3N3O7Á3H2O, the O—C(H2)—C(H2)—O torsion angles indicate a gauche conformation of the ethyleneoxy units, while the C—O—C—C torsion angles indicate planarity of these segments; the dihedral angle between the two benzene rings is 44.53 (13). In both picric acid molecules, one of the nitro groups is twisted away from the attached ring.

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