Structure–activity studies of β-carbolines. 1. Molecular structure and conformation of cis-3-carboxylic acid-1,2,3,4-tetrahydroharmane dihydrate
Author:
- Penelope W. CoddingPCPenelope W. Codding
- 1 March 1983
- journal article
- research article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 61 (3) , 529-532
Abstract
The crystal structure of cis-3-carboxylic acid-1,2,3,4-tetrahydroharmane dihydrate, C13H13N2O2•2H2O, a putative ligand of the benzodiazepine receptor is reported. The space group is P21/c with a = 14.850(4), b = 6.560(3), c = 14.746(4) Å and β = 117.411(8)°, Z = 4. The molecule crystallizes as a zwitterion with the unsaturated ring in a half-chair conformation. Hydrogen bonding to the water molecules included in the lattice determines the molecular packing arrangement.Keywords
This publication has 3 references indexed in Scilit:
- .beta.-Carbolines: synthesis and neurochemical and pharmacological actions on brain benzodiazepine receptorsJournal of Medicinal Chemistry, 1982
- General method for the assignment of stereochemistry of 1,3-disubstituted 1,2,3,4-tetrahydro-.beta.-carbolines by carbon-13 spectroscopyJournal of the American Chemical Society, 1980
- Urinary and brain beta-carboline-3-carboxylates as potent inhibitors of brain benzodiazepine receptors.Proceedings of the National Academy of Sciences, 1980