Gerkin RE
Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Acta Crystallogr C. 2000 Oct;56 (Pt 10):1287-8. doi: 10.1107/s0108270100008039.
The title compound, C(15)H(12)O, crystallizes in the centrosymmetric space group I4(1)/a with one molecule in the asymmetric unit. In the single hydrogen bond, the H atom is ordered, the O(D).O(A) distance is 2.788 (1) A and the O-H.O angle is 176 (1) degrees. Each hydroxyl group forms hydrogen bonds with two other hydroxyl groups and the resulting chains of interactions, in four non-linked subsets of molecules, propagate along [001]. The single leading intermolecular C-H.O interaction has an H.O distance of 2.81 A and a C-H.O angle of 140 degrees; the single leading intramolecular C-H.O interaction has an H.O distance of 2.24 A and a C-H.O angle of 152 degrees. The phenanthrene core is less nearly planar in this structure than in the room temperature structure of phenanthrene-4-carboxylic acid.
标题化合物C(15)H(12)O以中心对称空间群I4(1)/a结晶，不对称单元中有一个分子。在单氢键中，H原子有序排列，O(D).O(A)距离为2.788(1) Å，O-H.O角为176(1)度。每个羟基与另外两个羟基形成氢键，在四个不相连的分子子集中产生的相互作用链沿[001]方向延伸。单一主要分子间C-H.O相互作用的H.O距离为2.81 Å，C-H.O角为140度；单一主要分子内C-H.O相互作用的H.O距离为2.24 Å，C-H.O角为152度。与菲-4-羧酸的室温结构相比，该结构中的菲核平面性较差。
