Acta Crystallographica Section C

Crystal Structure Communications

Volume 60, Part 6 (June 2004)


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Acta Cryst. (2004). C60, o438-o443    [doi:10.1107/S0108270104009539]

Three hexahydropyridopyrimidine-spiro-cyclohexanetriones: supramolecular structures generated by O-H...O, N-H...O, C-H...O and C-H...[bold pi] hydrogen bonds, and [bold pi]-[bold pi] stacking interactions

J. N. Low, G. Ferguson, J. Cobo, M. Nogueras, S. Cruz, J. Quiroga and C. Glidewell

Abstract: 4',4'-Dimethyl-2-methylsulfanyl-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C15H19N3O3S, (I), has a markedly polarized molecular-electronic structure, and the molecules are linked into a three-dimensional framework by a combination of N-H...O, C-H...O and C-H...[bold pi] hydrogen bonds. 8-Hydroxymethyl-4',4'-dimethyl-2-methylsulfanyl-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C16H21N3O4S, (II), where the hydroxymethyl substituent is disordered over two sets of sites, has a much less polarized structure than (I); the molecules are linked by a combination of O-H...O and N-H...O hydrogen bonds into chains containing alternating R_2^2(8) and R_2^2(16) rings, and these chains are linked into sheets by a combination of a [bold pi]-[bold pi] stacking interaction and a C-H...O hydrogen bond. 8-Ethoxymethyl-2-methoxy-4',4'-dimethyl-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C18H25N3O5, (III), has an unpolarized electronic structure, and a combination of N-H...O, C-H...O and C-H...[bold pi] hydrogen bonds links the molecules into sheets.

Formula: C15H19N3O3S, C16H21N3O4S and C18H25N3O5

Online 22 May 2004

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Structure factor file (CIF format) (166.3 kbytes)
Contains datablock I

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Structure factor file (CIF format) (179.5 kbytes)
Contains datablock II

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Structure factor file (CIF format) (195.9 kbytes)
Contains datablock III

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