Crystal structure of 2-(2’-hydroxyphenyl)-6-tributylstannyl-4-(3H)-quinazolinone and 2-(2’-hydroxyphenyl)-6-iodo-4-(3H)-quinazolinone by Ketai Wang, Kai Chen, and Amin I. Kassis

Crystal Research and Technology

Cryst. Res. Technol. 41, 622 (2006) - Abstract -

Crystal structure of 2-(2’-hydroxyphenyl)-6-tributylstannyl-4-(3H)-quinazolinone and 2-(2’-hydroxyphenyl)-6-iodo-4-(3H)-quinazolinone

Ketai Wang, Kai Chen, and Amin I. Kassis

Department of Radiology, Harvard Medical School, 200 Longwood Avenue, Boston, Massachusetts 02115, USA

Keywords	crystal structure, quinazolinone, tributylstannyl, radioiodination, radiotherapy
PACS	61.66.Hq
DOI	10.1002/crat.200510636

The structures of the title compounds C₂₆H₃₇N₂O₂Sn (I) and C₁₄H₉IN₂O₂ (II) were determined by single-crystal X-ray diffraction technique. Compound I crystallizes in the triclinic space group P-1 with a = 9.560(3) Å, b = 16.899(6) Å, c = 17.872(5) Å, α = 65.957(7)°, β = 83.603(5)°, γ = 75.242(5)°, V = 2549.8(13) Å³, Z = 4, and D =1.374 g/cm³. The compound consists of a quinazolinone ring with phenol and tributylstannyl moieties. Compound II crystallizes in the monoclinic space group P2₁/c with a = 7.6454(12) Å, b = 5.9270(9) Å, c = 27.975(4) Å, α = 90°, β = 95.081(3)°, γ = 90°, V = 1262.7(3) Å³, Z = 4, and D = 1.915 g/cm³. The compound consists of a quinazolinone ring with phenol and iodine substituents. For both I and II, the short intramolecular O–H…N and two long intermolecular N–H…O hydrogen bonds are highly effective in holding the molecular system in a stable state.

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