UPPW-11
January 30, 2004

Problem :Bethanechol chloride C7H17ClN2O2
   
Two ICDD entries, both Grant-in-Aid, both unindexed,
nothing in the Cambridge Structural Database but a 
C7H17BrN2O2, not exactly the same molecule
(4-Methylcarbamoylcholine bromide instead of
carbamyl-beta-methylcholine chloride) but close enough
for considering the cell volume 1042.5 A**3 for Z=4,
P21/c, a = 6.158, b = 13.994, c = 12.105, beta = 91.93.
 
Both ICDD entries 43-1748 and 46-1964 are given below :

     
ICDD 43-1748
C7H17ClN2O2 - carbamyl-beta-methylcholine chloride
Wavelength   1.54178 A
Filter : monochromator

Ref : J. Bernstein & L. Zevin, Ben-Gurion University of the
Negev, Beer-Sheva, Israel, ICDD Grant-in-Aid (1992).

Mwt : 196.68

Sample from Sigma, St. Louis, Missouri, USA, Lot 109F0604

2-theta   intensities
6.238    2
6.712   10
9.403    3
13.171  10
13.584  16
14.483   4
14.882  10
15.498  40
16.528  37
17.430  34
18.534   4
18.928 100
19.808  12
20.148  60
20.852  90
21.852   2
22.331   3
22.539  22
23.252   4
23.680  13
23.982  18
25.088  56
25.844  20
26.556  12
27.412  78
28.272  24
28.600   3
29.200   2
29.543   5
29.786  14
30.002   9
30.531   3
31.166  14
31.458   5
31.862   5


ICDD 46-1964
C7H17ClN2O2 - Bethanechol chloride
Wavelength   1.5418 A
Filter : beta
    
Ref : J. Kountourellis, School of pharmacy, Aristotelian Univ. 
Thessaloniki, Greece, ICDD Grant-in-Aid (1995).

Mwt : 196.68
CAS #: 590-63-6
Pattern taken at 20°C
    
2-theta   intensities
6.690    2
9.417    1
10.849   1
13.135   2
13.601   5
14.757   6
15.492  29
16.463  24
17.419  20
18.925  58
19.730  11 (*)
20.131  63
20.841 100
21.722   3
22.508  23
23.224   6
23.614  13
23.979  20
25.085  56
25.650  12
26.796  15
27.407  75
28.262  19
29.724  19
31.220  20
31.475  10 (*)
31.781   8 (*)
32.071   5 (*)
32.747   6
33.356  15 (*)
33.687  29
33.927  15 (*)
34.372  15
35.183  11
36.850  10
Etc

(*) shoulder