(-)-3,6-Dioxo-5beta-cholanic acid: hydrogen bonding in the hemihydrate of a steroidal diketo acid.
The hemihydrate of the title diketo acid, C(24)H(36)O(4).0.5H(2)O, forms hydrogen-bonded carboxyl dimers related by a C(2) axis at crystallographic sites on the a and b edges of the chosen cell [O.O = 2.643 (7) and 2.716 (7) A]. The ketone ends of the molecules approach each other at sites near ((1/2),(1/2),(1/2)), ((1/2),0,(1/2)), (0,0,(1/2)) and (0,(1/2),(1/2)) in an interleaved arrangement incorporating partial-occupancy water hydrogen bonded to the B-ring ketone.
Thompson
H W
HW
Carl A. Olson Memorial Laboratories, Department of Chemistry, Rutgers University, Newark, NJ 07102, USA.
Lalancette
R A
RA
Brunskill
A P
AP