Asad Mohammad, Oo Chuan-Wei, Osman Hasnah, Quah Ching Kheng, Fun Hoong-Kun
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 4;66(Pt 10):o2491-2. doi: 10.1107/S160053681003480X.
In the title compound, C(21)H(17)N(3)O(4)·H(2)O, the coumarin ring system is almost planar (r.m.s. deviation = 0.002 Å) and makes dihedral angles of 1.50 (7) and 57.75 (7)° with the pyrazole and phenyl rings, respectively. The dihedral angle between the pyrazole and phenyl rings is 56.60 (9)°. The pyrazole ring adopts a twisted comformation. The mol-ecular conformation is stabilized by intra-molecular N-H⋯O and C-H⋯O hydrogen bonds, both of which form S(6) ring motifs. In the crystal, each water mol-ecule is linked to its adjacent organic mol-ecule via pairs of O-H⋯O hydrogen bonds. The packing is further consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into dimers; the dimers are stacked along the b axis.
在标题化合物C₂₁H₁₇N₃O₄·H₂O中，香豆素环系几乎呈平面状（均方根偏差 = 0.002 Å），与吡唑环和苯环的二面角分别为1.50 (7)°和57.75 (7)°。吡唑环与苯环之间的二面角为56.60 (9)°。吡唑环呈扭曲构象。分子构象通过分子内N—H⋯O和C—H⋯O氢键得以稳定，二者均形成S(6)环模式。在晶体中，每个水分子通过O—H⋯O氢键对与其相邻的有机分子相连。分子间C—H⋯O氢键对进一步巩固了堆积，这些氢键将分子连接成二聚体；二聚体沿b轴堆叠。
