The Crystal Structure of Anhydrous β‐Caffeine as Determined from X‐ray 
Powder‐Diffraction Data

Lehmann, Christian W.; Stowasser, Frank

doi:10.1002/chem.200600973

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The Crystal Structure of Anhydrous β‐Caffeine as Determined from X‐ray Powder‐Diffraction Data

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Lehmann, Christian W.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Lehmann, C. W., & Stowasser, F. (2007). The Crystal Structure of Anhydrous β‐Caffeine as Determined from X‐ray Powder‐Diffraction Data. Chemistry – A European Journal, 13(10), 2908-2911. doi:10.1002/chem.200600973.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-9231-7

Abstract

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 crystallises 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) Å and a β angle of 99.027(2)°.