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1-Methyl-1,2,3,4-tetra-hydro-carbolin-2-ium-3-carboxyl-ate.

ABSTRACT: The title compound, C(13)H(14)N(2)O(2), is a natural product isolated from Cicer arietinum L. (chickpea). The benzene ring and pyrrole rings display planar conformations and the piperidine ring has a half-chair conformation. Inter-molecular C-H⋯π inter-actions between a methyl H atom and the pyrrole ring of an adjacent mol-ecule are present in the crystal structure.

SUBMITTER: Lu CT

PROVIDER: S-EPMC2979936 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 4-methyl-1,3-dioxo-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate.

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Project description:The title compound, C(15)H(16)N(2)O(5), belongs to the class of monastrol-type anti--cancer agents and was selected for crystal structure determination in order to determine the conformational details needed for subsequent structure-activity relationship studies. The central tetra-hydro-pyrimidine ring has a flat-envelope conformation. The 4-phenyl group occupies a pseudo-axial position and is inclined at an angle of ca 90° to the mean plane of the heterocyclic ring. Of the two methyl ester groups, one (in the 5-position) is in a coplanar and the other (in the 6-position) in a perpendicular orientation with respect to the heterocyclic plane. The coplanar 5-ester group has its carbonyl bond oriented cis with respect to the pyrimidine C=C double bond. By comparison of the structural results for the present compound with those determined previously for its diethyl analogue, we have identified the mol-ecular factors which control the dual course of the Biginelli reaction with salicylaldehyde. The crystal structure is dominated by two hydrogen bonds which link the mol-ecules into chains of dimers.

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Project description:In the title compound, C(26)H(27)NO(4), a precursor to novel chiral catalysts, the N-containing six-membered ring assumes a half-boat conformation. Various C-H?? interactions and intermolecular short contacts (C?H = 2.81-2.90?Å) link the mol-ecules together in the crystal structure.

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Project description:In the title compound, C(26)H(27)NO(4), the heterocyclic ring assumes a half-chair conformation and inter-molecular C-H?O inter-actions help to construct the three-dimensional network within the crystal packing.

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