Raja Rajamani, Kandhasamy Subramani, Perumal Paramasivam T, SubbiahPandi A
Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.
Organic Chemistry Division, CSIR Central Leather Research Institute, Chennai 600 020, India.
Acta Crystallogr E Crystallogr Commun. 2015 Aug 6;71(Pt 9):o645-6. doi: 10.1107/S2056989015014413. eCollection 2015 Sep 1.
In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å) are almost normal to one another with a dihedral angle of 85.59 (6)°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. The dimers are linked by pairs of C-H⋯O hydrogen bonds, enclosing R 2 (2)(6) ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C-H⋯O hydrogen bonds, forming slabs parallel to (110). Within the slabs there are C-H⋯π inter-actions present. A region of disordered electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18] following unsuccessful attempts to model it as plausible solvent mol-ecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule(s).
在标题化合物C₂₃H₁₆N₂O₇中,两个色烯单元的平均平面(均方根偏差分别为0.031 Å和0.064 Å)彼此几乎垂直,二面角为85.59 (6)°。中心的六元吡喃环具有扭曲的信封构象,次甲基C原子位于折边上。存在分子内N-H⋯O氢键,形成S(6)环模式。在晶体中,分子通过成对的N-H⋯O氢键相连,形成具有R₂²(12)环模式的反演二聚体。二聚体通过成对的C-H⋯O氢键相连,形成包含R₂²(6)环模式的结构,沿[001]方向形成锯齿链。这些链通过第二对C-H⋯O氢键相连,形成平行于(110)的层板。在层板内存在C-H⋯π相互作用。在PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]中,在尝试将一个无序电子密度区域建模为合理的溶剂分子但未成功后,使用SQUEEZE程序对其进行了处理。给出的化学式和其他晶体数据未考虑未知的溶剂分子。