Literature DB >> 17200930

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

Christian W Lehmann1, Frank Stowasser.   

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 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.

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Year:  2007        PMID： 17200930     DOI： 10.1002/chem.200600973

Source DB:  PubMed          Journal:  Chemistry        ISSN： 0947-6539            Impact factor:   5.236


  6 in total

1.  Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.

Authors:  Letizia Tavagnacco; Udo Schnupf; Philip E Mason; Marie-Louise Saboungi; Attilio Cesàro; John W Brady
Journal:  J Phys Chem B       Date:  2011-08-30       Impact factor: 2.991

2.  Printing of small molecular medicines from the vapor phase.

Authors:  Olga Shalev; Shreya Raghavan; J Maxwell Mazzara; Nancy Senabulya; Patrick D Sinko; Elyse Fleck; Christopher Rockwell; Nicholas Simopoulos; Christina M Jones; Anna Schwendeman; Geeta Mehta; Roy Clarke; Gregory E Amidon; Max Shtein
Journal:  Nat Commun       Date:  2017-09-27       Impact factor: 14.919

3.  Dihydrofolate Reductase Inhibitors: The Pharmacophore as a Guide for Co-Crystal Screening.

Authors:  João A Baptista; Mário T S Rosado; Ricardo A E Castro; António O L Évora; Teresa M R Maria; Manuela Ramos Silva; João Canotilho; M Ermelinda S Eusébio
Journal:  Molecules       Date:  2021-11-06       Impact factor: 4.411

4.  Tailoring Chlorthalidone Aqueous Solubility by Cocrystallization: Stability and Dissolution Behavior of a Novel Chlorthalidone-Caffeine Cocrystal.

Authors:  Christian Rodríguez-Ruiz; Pedro Montes-Tolentino; Jorge Guillermo Domínguez-Chávez; Hugo Morales-Rojas; Herbert Höpfl; Dea Herrera-Ruiz
Journal:  Pharmaceutics       Date:  2022-01-30       Impact factor: 6.321

5.  Complex Behavior of Caffeine Crystallites on Muscovite Mica Surfaces.

Authors:  Christian Röthel; Michal Radziown; Roland Resel; Andreas Zimmer; Clemens Simbrunner; Oliver Werzer
Journal:  Cryst Growth Des       Date:  2015-07-31       Impact factor: 4.076

6.  Crystal alignment of caffeine deposited onto single crystal surfaces via hot-wall epitaxy.

Authors:  Christian Röthel; Michal Radziown; Roland Resel; Andreas Grois; Clemens Simbrunner; Oliver Werzer
Journal:  CrystEngComm       Date:  2017-04-27       Impact factor: 3.545
  6 in total

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