首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >2-[(Cyclo­hex-3-en-1-ylmeth­oxy)meth­yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione
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2-[(Cyclo­hex-3-en-1-ylmeth­oxy)meth­yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione

机译:2-[(环己基-3-en-1-基甲基­氧基)甲基] -6-苯基-1,2,4-三嗪-3,5(2H,4H)-二酮

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摘要

In the title 1,2,4-triazine derivative, C17H19N3O3, the heterocyclic ring is planar (r.m.s. deviation = 0.040 Å) and effectively coplanar with the adjacent phenyl ring [dihedral angle = 4.5 (2)°] but almost perpendicular to the (cyclo­hex-3-en-1-ylmeth­oxy)methyl residue [N—N—C—O torsion angle = 71.6 (5)°], so that the mol­ecule has an ‘L’ shape. Supra­molecular chains along [001] are formed in the crystal via N—H⋯O hydrogen bonds where the acceptor O atom is the ether O atom. The adjacent carbonyl O atom forms a complementary C—H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra­molecular C—H⋯O contact. Chains are connected into a supra­molecular layer in the ac plane by π–π inter­actions [ring centroid–centroid distance = 3.488 (3) Å]. The central atom in the –CH2CH2C(H)= residue of the cyclo­hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2).
机译:在标题1,2,4-三嗪衍生物C17H19N3O3中,杂环是平面的(均方根偏差= 0.040Å),并且与相邻的苯环有效地共面[二面角= 4.5(2)°],但几乎垂直于(环己-3-烯-1-基甲氧基)甲基残基[NC-OC扭转角= 71.6°(5)°],因此该分子呈“ L”形。沿着[001]的超分子链通过NH 3 O氢键形成在晶体中,其中受体O原子是醚O原子。相邻的羰基O原子形成互补的CH = O接触,从而形成七元的{⋯HNCO⋯HCO}杂合子;第二个羰基O原子形成分子内CHH = O接触。链通过π-π相互作用[环质心-质心距离= 3.488(3)Å]在ac平面中连接到超分子层。环­己烯环的–CH2CH2C(H)=残基中的中心原子在两个位点上无序,主要成分的位点占用因子为0.51(2)。

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