Whalen Aislinn C, Hernandez Brito Claudia, Choi Kyoung H, Warner Ellen J T, Thole David A, Gau Michael R, Carroll Patrick J, Anstey Mitchell R
Department of Chemistry, Davidson College, Davidson, North Carolina, USA.
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania, 19104-6323, USA.
IUCrdata. 2020 Sep 25;5(Pt 9):x201276. doi: 10.1107/S2414314620012766. eCollection 2020 Sep.
In the crystalline state of the title solvate, CHNO·CHO, hydrogen-bonding inter-actions between hydroxyl groups on a phenoxazine backbone and the tetra-hydro-furan solvent are observed that suggest the ability for this compound to act as a chelating ligand. The O⋯O donor-acceptor distances for this hydrogen bonding are 2.7729 (15) and 2.7447 (15) Å. The three-ring backbone of the phenoxazine bends out of planarity by 18.92 (3)°, as computed using mean planes that encompass each half of the three-ring structure, with the central N and O atoms forming the line of flexion. In the crystal, a π-π stacking arrangement exists between inversion-related mol-ecules, with a centroid-to-centroid distance of 3.6355 (11) Å. In the disordered tetra-hydro-furan solvate, all atoms except oxygen were modeled over two positions, with occupancies of 0.511 (8) and 0.489 (8).
在标题溶剂化物CHNO·CHO的晶体状态下，观察到吩恶嗪主链上的羟基与四氢呋喃溶剂之间存在氢键相互作用，这表明该化合物具有作为螯合配体的能力。这种氢键的O⋯O供体-受体距离为2.7729 (15) 和2.7447 (15) Å。使用包含三环结构每一半的平均平面计算得出，吩恶嗪的三环主链偏离平面18.92 (3)°，中心N和O原子形成弯曲线。在晶体中，在反演相关分子之间存在π-π堆积排列，质心到质心距离为3.6355 (11) Å。在无序的四氢呋喃溶剂化物中，除氧以外的所有原子在两个位置上建模，占有率分别为0.511 (8) 和0.489 (8)。
