Solving molecular crystal structures from X-ray powder diffraction data: the challenges posed by gamma-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate.
The crystal structures of gamma-carbamazepine (P1, Z' = 4) and chlorothiazide N,N-dimethylformamide solvate (1/2) (P2(1)/c, Z' = 2) have been determined from synchrotron and laboratory X-ray powder diffraction data, respectively, using simulated annealing. Both structures represent a significant challenge for global optimization and the successful solutions and subsequent refinements highlight the ever-expanding range of applicability of powder diffraction to structural problems of pharmaceutical relevance.
Fernandes
Philippe
P
Solid-State Research Group, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 27 Taylor Street, Glasgow G4 0NR, UK.
Shankland
Kenneth
K
Florence
Alastair J
AJ
Shankland
Norman
N
Johnston
Andrea
A
D000927:Anticonvulsants / Q000737:chemistry*; D002220:Carbamazepine / Q000737:chemistry*; D002626:Chemistry, Pharmaceutical; D002740:Chlorothiazide / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D004126:Dimethylformamide; D004232:Diuretics / Q000737:chemistry*; D005559:Formamides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D033362:Powder Diffraction; D011208:Powders; D012997:Solvents / Q000737:chemistry*; D017356:Synchrotrons; D013696:Temperature
D000927:Anticonvulsants; D004232:Diuretics; D005559:Formamides; D011208:Powders; D012997:Solvents; D002220:Carbamazepine; D002740:Chlorothiazide; D004126:Dimethylformamide