Crystal and molecular structure of augustamine

Citation
Bs. Joshi et al., Crystal and molecular structure of augustamine, J CHEM CRYS, 30(2), 2000, pp. 135-138
Citations number
7
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
ISSN journal
10741542 → ACNP
Volume
30
Issue
2
Year of publication
2000
Pages
135 - 138
Database
ISI
SICI code
1074-1542(200002)30:2<135:CAMSOA>2.0.ZU;2-9
Abstract
The crystal and molecular structure of augustamine (1), C17H19NO4, an amary llidaceae alkaloid of the tazettine group has been determined by direct met hods from single crystal x-ray diffractometer data and refined by full-matr ix least squares. The alkaloid (1) crystallizes in the space group P2(1)2(1 )2(1), with cell parameters: a = 7.833(8) b = 11.08(2) (a) over circle, c = 16.69(6) Angstrom, Z = 4, D-c =1.381 g/cm(-3), R = 7.6% for 1115 observed reflections. The molecule, having a hexacyclic ring system, is very rigid w ith the ring B in a chair conformation. Molecular mechanics calculations ha ve been made using MM3(2000) force field.