Structure of 8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dichlorobenzoate methylsulfate monohydrate (MDL 72222), an antagonist at neuronal 5-HT receptors.
C15H18Cl2NO2+.CH3SO3-.H2O, Mr = 428.33, triclinic, P1, a = 7.457 (2), b = 8.389 (1), c = 15.916 (3) A, alpha = 79.59 (1), beta = 85.63 (2), gamma = 87.16 (2) degrees, V = 975.8 (2) A3, Z = 2, Dx = 1.46 g cm-3, lambda (Cu K alpha) = 1.54178 A, mu = 42.32 cm-1, F(000) = 448, room temperature, R = 0.041 for 2419 independent observed reflections. The cation can be described in terms of the tropane group and an approximately planar dichlorobenzoate group. This conformation is compared with those of some structurally related anticholinergic agents.
Carpy
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A
Laboratoire de Chimie Analytique, UA 605 CNRS, Faculté de Pharmacie, Bordeaux, France.
Lemrabett
A
A
Colleter
J C
JC
D015394:Molecular Structure; D010276:Parasympatholytics; D011985:Receptors, Serotonin / Q000187:drug effects; D013329:Structure-Activity Relationship; D014326:Tropanes / Q000494:pharmacology; D014961:X-Ray Diffraction
D010276:Parasympatholytics; D011985:Receptors, Serotonin; D014326:Tropanes; C042253:bemesetron