Crystal structure and Hirshfeld surface analysis of 3,3′,3′′-[(1,3,5-triazine-2,4,6-triyl)tris(oxy)]tris(5,5-dimethylcyclohex-2-en-1-one)

The crystal structure of the natural product zeylenone, C21H18O7, was confirmed by single-crystal X-ray diffraction. The crystal structure has three chiral centers at positions C1, C5 and C6 of the cyclohexanone ring, but the absolute configuration could not be determined reliably. The methyl benzoate and benzoyloxy substituents at positions C1 and C5 of the cyclohexenone ring are on the same side of the ring with the dihedral angle between their mean planes being 16.25 (10)°. These rings are almost perpendicular to the cyclohexenone ring. The benzoate groups and two hydroxyl groups on the cyclohexenone ring form strong hydrogen bonds to consolidate the crystal structure. In addition, weak C—H...O hydrogen bonds also contribute to the packing of the structure.

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A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

Sathya

Nirmalram

Gomathi

et al. 2022

Acta Crystallogr E Cryst Commun

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Two new crystalline salts, namely, hypoxanthinium bromide monohydrate, C5H5N4O+·Br−·H2O (I) and xanthinium bromide monohydrate, C5H5N4O2 +·Br−·H2O (II), were synthesized and characterized by single-crystal X-ray diffraction technique and Hirshfeld surface analysis. The hypoxanthinium and xanthinium cations in salts I and II are both in the oxo-N(9)–H tautomeric form. The crystal packing of the two salts is governed predominantly by N–H...O, N–H...Br, C–H...Br and O–H...Br interactions described by R 2 3(9) and R 2 2(8) synthons. The crystal packing is also consolidated by carbonyl...π interactions between symmetry-related hypoxanthinium (HX+ ) cations in salt I and xanthinium cations (XA+ ) in salt II. The combination of all these interactions leads to the formation of wave- and staircase-like architectures in salts I and II, respectively. The largest contributions to the overall Hirshfeld surface are from Br...H/H...Br contacts (22.3% in I and 25.4% in II) .

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Crystal structure and Hirshfeld surface analysis of 3,3′,3′′-[(1,3,5-triazine-2,4,6-triyl)tris(oxy)]tris(5,5-dimethylcyclohex-2-en-1-one)

Abstract: The three cyclohexenone rings of the title compound adopt slightly distorted envelope conformations, with the C atom bearing two methyl groups as the flap atom in each case. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional network.

Cited by 3 publications

References 20 publications

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8]undecane

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8]undecane

Crystal structure of 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate

A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

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Crystal structure and Hirshfeld surface analysis of 3,3′,3′′-[(1,3,5-triazine-2,4,6-triyl)tris(oxy)]tris(5,5-dimethylcyclohex-2-en-1-one)

Abstract: The three cyclo­hexenone rings of the title compound adopt slightly distorted envelope conformations, with the C atom bearing two methyl groups as the flap atom in each case. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional network.

Cited by 3 publications

References 20 publications

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.03.8]undecane

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.03.8]undecane

Crystal structure of 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate

A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

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Product

Resources

About

Abstract: The three cyclohexenone rings of the title compound adopt slightly distorted envelope conformations, with the C atom bearing two methyl groups as the flap atom in each case. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8]undecane

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8]undecane