Fun Hoong-Kun, Loh Wan-Sin, Malladi Shridhar, Ganesh B M, Isloor Arun M
Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3471-2. doi: 10.1107/S1600536811050239. Epub 2011 Nov 30.
In the title hydrate, C(23)H(16)N(4)O(2)·H(2)O, the pyrazole ring is approximately planar, with a maximum deviation of 0.023 (1) Å, and makes dihedral angles of 28.63 (6) and 46.44 (7)° with the naphtho-[2,1-b]furan ring system and the benzene ring, respectively, In the crystal, O-H⋯N, O-H⋯O, N-H⋯O, N-H⋯N, C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules, forming sheets lying parallel to the ab plane. The crystal structure also features C-H⋯π inter-actions involving the centroids of the pyrazole and benzene rings.
在标题水合物C(23)H(16)N(4)O(2)·H(2)O中,吡唑环近似平面,最大偏差为0.023 (1) Å,与萘并[2,1-b]呋喃环系和苯环的二面角分别为28.63 (6)°和46.44 (7)°。在晶体中,O-H⋯N、O-H⋯O、N-H⋯O、N-H⋯N、C-H⋯O和C-H⋯N氢键连接分子,形成平行于ab平面的片层。晶体结构还具有涉及吡唑环和苯环质心的C-H⋯π相互作用。