The crystal structure of the neuroleptic agent (±)-deoxybutaclamol and its significance for the topography of the central dopamine receptor

Abstract

H,,N, crystallizes in space group P2,la with cell dimensions: a = 16.626(3), b = 10.646(2), c = 11.278(3) A, P = 90.47(4)". The structure was solved by direct methods using the QTAN program. The coordinates were refined by block-diagonal least-squares calculations to R = 0.052 for 3147 observed reflections.The structure of (+)-deoxybutaclamol was found to be very similar to that of equipotent (i On a trouve que la structure du ( f )-desoxybutaclamol est trts semblable a celle du (f)-butaclamol de puissance semblable et qu'elle est en accord avec celle attribuee en se basant sur des etudes chimiques spectrales, cristallographiques et pharmacologiques. Cette confirmation rend valable les coordonnkes d'un site ricepteur accessoire lipophile dans un modtle propose du recepteur central de la dopamine.[Traduit par le journal]

Butaclamol: Absolute configuration, crystal and molecular conformation

“…2), is comparable with that observed in other determinations (Bird et al, 1976;Fortier et al, 1980) in that the tertiary butyl group is equatorial, the hetero ring junction is trans, and ring B has the A conformation (1) 9128 (3) 1681 (6) 3847 (3) 35(1) C (2) 8499 (4) 1333 (6) 4732 (4) 36(1) C (3) 7778 (3) -289 (5) 4414 (3) 30(1) C (4) 7049 (3) -103 (5) 3112 (3) 29(1) C (4A) 7716 (3) 184 (5) 2236 (3) 26(1) C (4B) 7017 (3) 342 (6) 939 (3) 29(1) C (5) 6214 (4) -908 (6) 539 (4) 38(1) C (6) 5485 (4) -749(8) -600(4) 48(1) C (7) 5545 (3) 653 (8) -1292(4) 45(1) C (7A) 6348 (3) 1909 (7) -932(4) 36(1) C (8) 6235 (4) 3458 (8) -1755(4) 47(1) C (9) 7155 (4) 4790 (7) -1540(4) 46(1) C (9A) 8225 (3) 3931 (6) -1466(4) 37(1) C (10) 8692 (4) 3999 (7) -2395(4) 42(1) C (ll) 9639 (4) 3123...…”