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3-(2-Amino-5-nitro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one 0.25-hydrate.

ABSTRACT: The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol-ecules and a water mol-ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol-ecules, the cyclo-hexene rings adopt envelope conformations but superposition of the two molecules shows that the flap atoms point in opposite directions. In the crystal, N-H?O and C-H?O hydrogen bonds inter-connect adjacent mol-ecules into a three-dimensional network. Weak inter-molecular ?-? aromatic stacking inter-actions [centroid-centroid distances = 3.4985?(9) and 3.6630?(9)?Å] are also observed.

SUBMITTER: Mehdi SH 

PROVIDER: S-EPMC3008006 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature

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3-(2-Amino-5-nitro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one 0.25-hydrate.

Mehdi Sayed Hasan SH   Hashim Rokiah R   Ghalib Raza Murad RM   Goh Jia Hao JH   Fun Hoong-Kun HK  

Acta crystallographica. Section E, Structure reports online 20100828 Pt 9

The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol-ecules and a water mol-ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol-ecules, the cyclo-hexene rings adopt envelope conformations but superposition of the two molecules shows that the flap atoms point in opposite directions. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds inter-connect adjacent mol-ecules into a three-dimensional  ...[more]

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