Dobson A J, Gerkin R E
Department of Chemistry, Ohio State University, Columbus 43210, USA.
Acta Crystallogr C. 1999 Feb 15;55 ( Pt 2):206-9. doi: 10.1107/s0108270198011767.
The title acid, C9H10N2O3, crystallized in the non-centrosymmetric space group P2(1)2(1)2(1) with one molecule in the asymmetric unit. Four hydrogen bonds occur whose donor-acceptor distances are: O1...O3 2.630 (2), N1...O3 3.090 (2), N2...O1 3.099 (2), and N2...O2 3.022 (2) A, and whose angles fall in the range 163 (2)-173 (2) degrees. The H atoms in these bonds are ordered. Cyclic hydrogen-bonded dimers are not formed; through second-level graphs, only hydrogen-bonded chains occur. These form a strongly three-dimensional array of hydrogen bonds. The dihedral angle between the core plane and the carboxyl plane is 54.8 (2) degrees, and between the core plane and the plane of the amino group, 34 (1) degree. The structure is compared with a previous determination by Chakrabarti & Dattagupta [Z. Kristallogr. (1993), 207, 53-58] and with the structure of the parent molecule, hippuric acid.
标题酸C9H10N2O3在非中心对称空间群P2(1)2(1)2(1)中结晶，不对称单元中有一个分子。存在四个氢键，其供体-受体距离分别为：O1...O3 2.630 (2)、N1...O3 3.090 (2)、N2...O1 3.099 (2)和N2...O2 3.022 (2) Å，其角度在163 (2)-173 (2)度范围内。这些键中的H原子是有序的。没有形成环状氢键二聚体；通过二级图，只出现了氢键链。这些形成了一个强三维氢键阵列。核心平面与羧基平面之间的二面角为54.8 (2)度，核心平面与氨基平面之间的二面角为34 (1)度。将该结构与Chakrabarti和Dattagupta [《晶体学报》(1993年)，207, 53-58]先前的测定结果以及母体分子马尿酸的结构进行了比较。
