Platosz Natalia A, Lalancette Roger A, Thompson Hugh W, Newman Jacob M, Schachter Ari
Carl A. Olson Memorial Laboratories, Department of Chemistry, Rutgers University, Newark, NJ 07102 , USA.
Acta Crystallogr Sect E Struct Rep Online. 2013 Sep 18;69(Pt 10):o1547-8. doi: 10.1107/S1600536813025099. eCollection 2013.
The crystal structure of the title compound, C15H12O3, displays catemeric aggregation involving O-H⋯O hydrogen bonds progressing from the carboxyl group of one mol-ecule to the ketone O atom of another glide-related neighbor. The mol-ecule is twisted, with the toluene 80.61 (3)° out of plane with respect to the phenyl group of the benzoic acid. The acid group makes a dihedral angle of 13.79 (14)° with the attached phenyl ring. The mol-ecules are achiral, but the space group glide planes create alternating conformational chirality in the chain units. The four hydrogen-bonding chains progress along [001] in an A-A-B-B pattern (right-to-left versus left-to-right), and are related to each other by the center of symmetry at (0.5, 0.5, 0.5) in the chosen cell. There is one close contact (2.54 Å) between a phenyl H atom and the acid carbonyl from a symmetry-related mol-ecule.
标题化合物C₁₅H₁₂O₃的晶体结构呈现出二聚体聚集,涉及从一个分子的羧基到另一个滑移相关相邻分子的酮O原子的O—H⋯O氢键。该分子呈扭曲状,甲苯相对于苯甲酸的苯基平面外倾80.61 (3)°。酸基团与相连的苯环形成13.79 (14)°的二面角。分子是非手性的,但空间群滑移面在链单元中产生交替的构象手性。四条氢键链沿[001]以A - A - B - B模式(从右到左与从左到右)延伸,并通过所选晶胞中(0.5, 0.5, 0.5)处的对称中心相互关联。一个苯基H原子与一个对称相关分子的酸羰基之间存在一个近距离接触(2.54 Å)。