Co-crystals of 9-(2-Methoxyphenyl)-9H-xanthen-9-ol with Caffeine and Theophylline

Autor: Ayesha Jacobs, Francoise M. Amombo Noa, Jana H. Taljaard
Rok vydání: 2013
Předmět:
Zdroj: Journal of Chemical Crystallography. 43:554-560
ISSN: 1572-8854
1074-1542
DOI: 10.1007/s10870-013-0457-3
Popis: The host compound 9-(2-methoxyphenyl)-9H-xanthen-9-ol (H) forms a 2:1 co-crystal with caffeine (2H·CAF). The structure was solved successfully in the triclinic space group P-1 with unit cell dimensions: a = 9.1747(8) A, b = 13.7910(12) A, c = 16.7207(14) A, α = 107.036(2)°, β = 99.213(2)° and γ = 95.812(2)°. The structure of the apohost was also solved in P-1 with unit cell dimensions: a = 11.402(2) A, b = 11.993(2) A, c = 12.994(3) A, α = 64.96(3)°, β = 73.29(3)° and γ = 74.89(3)°. The co-crystal hydrate of H with theophylline, 2H·THEO·½H 2 O, crystallised in the space group P21/c, unit cell dimensions: a = 13.8121(12) A, b = 14.7391(13) A, c = 20.4630(18) A, β = 106.759(2)°. A co-crystal of 9-(2-methoxyphenyl)-9H-xanthen-9-ol and caffeine (2H·CAF) is stabilized by hydrogen bonding to the imidazole nitrogen and the amide oxygen of caffeine.
Databáze: OpenAIRE
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