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The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data.

The crystal structure of the low-temperature form of anhydrous caffeine has been determined by using X-ray powder-diffraction data with a combined simulated-annealing/Rietveld method. Anhydrous caffeine crystallizes with five crystallographically independent molecules in a monoclinic C-centred unit cell with dimensions of a=43.0390(17), b=15.0676(6) and c=6.95314(14) A and a beta angle of 99.027(2) degrees.