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1,3-Dicyclo-hexyl-imidazolidine-2,4,5-trione.

ABSTRACT: The title compound, C(15)H(22)N(2)O(3), has been isolated as a by-product of an oxidative cleavage of the C-C bond linking two five-membered rings of 1,3-dicyclo-hexyl-5-(3-oxo-2,3-dihydro-benzofuran-2-yl)imidazolidine-2,4-dione. Individual mol-ecular units are engaged in weak C=O?C=O inter-actions [O?C = 2.814?(10) and 2.871?(11)?Å], leading to the formation of supra-molecular chains which close pack, mediated by van der Waals contacts, in the bc plane.

SUBMITTER: Talhi O

PROVIDER: S-EPMC3238900 | biostudies-other | 2011 Dec

REPOSITORIES: biostudies-other

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1,3-Dicyclo-hexyl-imidazolidine-2,4,5-trione.

Talhi Oualid O Fernandes José A JA Pinto Diana C G A DC Silva Artur M S AM Almeida Paz Filipe A FA

Acta crystallographica. Section E, Structure reports online 20111109 Pt 12

The title compound, C(15)H(22)N(2)O(3), has been isolated as a by-product of an oxidative cleavage of the C-C bond linking two five-membered rings of 1,3-dicyclo-hexyl-5-(3-oxo-2,3-dihydro-benzofuran-2-yl)imidazolidine-2,4-dione. Individual mol-ecular units are engaged in weak C=O⋯C=O inter-actions [O⋯C = 2.814 (10) and 2.871 (11) Å], leading to the formation of supra-molecular chains which close pack, mediated by van der Waals contacts, in the bc plane. ...[more]

PMID: 22199753

Similar Datasets

1,3-Dicyclo-hexyl-imidazolidine-2,4,5-trione: a second polymorph.

Project description:The title compound, C(15)H(22)N(2)O(3), was obtained as a by-product of oxidative cleavage of 1,3-dicyclo-hexyl-(3-oxo-2,3-dihydro-benzofuran-2-yl)imidazolidine-2,4-dione. Herein, we report the crystal structure of a second polymorph, which was obtained by crystallization from an ethanol solution at 253?K, instead of slow evaporation of the same solvent at room temperature. While the first polymorph [Talhi et al. (2011). Acta Cryst. E67, o3243] crystallized in the non-centrosymmetric space group P2(1)2(1)2(1), this second polymorph crystallizes in the centrosymmetric space group P2(1)/n. Compared to the first polymorph, in the crystal no C=O?C=O inter-actions were found (C?O inter-molecular distance longer than 3.15?Å) and instead, close packing of individual mol-ecular units is mediated by C-H?? and weak C-H?O inter-actions.

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1,3-Dicyclo-hexyl-1-(4-nitro-benzo-yl)urea.

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1,3-substituted imidazolidine-2,4,5-triones: synthesis and inhibition of cholinergic enzymes.

Project description:A series of novel and highly active acetylcholinesterase and butyrylcholinesterase inhibitors derived from substituted benzothiazoles containing an imidazolidine-2,4,5-trione moiety were synthesized and characterized. The molecular structure of 1-(2,6-diisopropyl-phenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-imidazolidine-2,4,5-trione (3g) was determined by single-crystal X-ray diffraction. Both optical isomers are present as two independent molecules in the triclinic crystal system. The lipophilicity of the compounds was determined as the partition coefficient log K(ow) using the traditional shake-flask method. The in vitro inhibitory activity on acetylcholinesterase from electric eel and butyrylcholinesterase isolated from equine serum was determined. The inhibitory activity on acetylcholinesterase was significantly higher than that of the standard drug rivastigmine. The discussed compounds are also promising inhibitors of butyrylcholinesterase, as some of the prepared compounds inhibit butyrylcholinesterase better than the internal standards rivastigmine and galanthamine. The highest inhibitory activity (IC₅₀ = 1.66 μmol/L) corresponds to the compound 1-(4-isopropylphenyl)-3-[(R)-1-(6-fluorobenzo[d]thiazol-2-yl)ethyl]imidazolidine-2,4,5-trione (3d). For all the studied compounds, the relationships between the lipophilicity and the chemical structure as well as their structure-activity relationships are discussed.

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Dicyclo-hexyl-ammonium bromide.

Project description:In the title compound, C(12)H(24)N(+)·Br(-), both cyclo-hexane rings adopt the usual chair conformation. The cation and anion are linked by N-H?Br hydrogen bonds into a linear chain running along the c axis.

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1,3-Bis(1-cyclo-hexyl-eth-yl)imidazolidine-2-thione.

Project description:The complete mol-ecule of the title compound, C(19)H(34)N(2)S, is generated by crystallographic twofold symmetry, with the C=S group lying on the rotation axis. A short C-H?S contact occurs in the mol-ecule. The five-membered ring is twisted and the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane of the five-membered ring and the basal plane of the cyclo-hexyl ring is 75.32?(13)°.

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Dicyclo-hexyl-ammonium thio-cyanate.

Project description:In the crystal structure of the title compound, C(12)H(24)N(+)·NCS(-), the anions and cations are linked through N-H⋯N and N-H⋯S hydrogen bonds, resulting in a chain along the a axis.

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Dicyclo-hexyl-ammonium 3,5-dinitro-benzoate.

Project description:The asymmetric unit of the title salt, C(12)H(24)N(+)·C(7)H(3)N(2)O(6) (-), contains two cations and two anions. In the crystal, the cations and anions are connected by N-H⋯O hydrogen bonds, forming a 12-membered ring with an R(4) (4)(12) graph-set motif. The center of this 12-membered ring coincides with an inversion centre. π-π stacking is observed between parallel benzene rings [centroid-centriod distance = 3.771 (2) Å].

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Project description:The asymmetric unit of the title compound, C(12)H(24)N(+)·C(8)H(7)O(3) (-), contains one dicyclo-hexyl-ammonium cation and one 2-methoxy-benzoate anion. Two cations and two anions are linked together to form a four-ion cluster through a set of N-H⋯O hydrogen bonds. Weak C-H⋯O hydrogen bonds connect the clusters into chains that are stacked along the crystallographic c axis.

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N,N-Dicyclo-hexyl-4-nitro-benzamide.

Project description:The title compound, C(19)H(26)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit which differ in the twist of the phenyl rings with respect to the plane of the amide group [the C-C-C-O torsion angles are 121.5?(3) and -119.6?(3)° in the two mol-ecules. Both cyclo-hexane rings adopt chair conformations. In the crystal, weak C-H?O inter-actions occur. The crystal studied was a non-merohedral twin with a minor component of 4.8?(1)%.

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