Rouchal Michal, Nečas Marek, de Carvalho Fabiana Pires, Vícha Robert
Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 14;65(Pt 2):o298-9. doi: 10.1107/S160053680900052X.
The structure of the title compound, C(27)H(32)ClN(5)O, consists of two crystallographically independent conformers differing slightly in all geometric parameters. Both contain nearly planar purine and benzene ring systems [maximum deviations of 0.046 (3) and 0.005 (2) Å, respectively], the dihedral angles between them being 76.44 (6) and 82.39 (6)°, and an adamantane cage consisting of three fused cyclo-hexane rings in almost ideal chair conformations, with C-C-C angles in the range 108.7 (2)-110.6 (2)°. The carbonyl plane and the benzene ring are almost coplanar [dihedral angles of 6.43 (9) and 0.64 (8)° in the two conformers]. The crystal structure is stabilized by inter-molecular N-H⋯N inter-actions that link adjacent mol-ecules into dimers and by some non-bonding contacts of the C-H⋯Cl type.
标题化合物C(27)H(32)ClN(5)O的结构由两个晶体学独立的构象异构体组成，它们在所有几何参数上略有不同。两者都包含近乎平面的嘌呤和苯环体系[最大偏差分别为0.046(3)和0.005(2)Å]，它们之间的二面角分别为76.44(6)°和82.39(6)°，以及一个由三个几乎呈理想椅式构象的稠合环己烷环组成的金刚烷笼，C-C-C角在108.7(2)-110.6(2)°范围内。羰基平面和苯环几乎共面[两个构象异构体中的二面角分别为6.43(9)°和0.64(8)°]。晶体结构通过分子间N-H⋯N相互作用稳定，该相互作用将相邻分子连接成二聚体，并通过一些C-H⋯Cl类型的非键接触。
