2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile and 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5H-chromen-5-one hemihydrate.
2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile and 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5H-chromen-5-one hemihydrate.
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2-氨基-4-(2-甲氧基苯基)-7,7-二甲基-5-氧代-5,6,7,8-四氢-4H-色烯-3-甲腈和2-氨基-4-(2-甲氧基苯基)
DOI：
10.1107/s0108270105037078
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
Semenov,VictorV
中科院分区：
文献类型：
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作者：
Nesterov,VladimirN;Kislyi,VictorP;Sabutis,JosephL;Nesterov,VolodymyrV;Wiedenfeld,DavidJ;Semenov,VictorV
计算了两个标题化合物C19H20N2O(II)和C18H20N2O5·0.5H2O(III)的甲氧基苯基相对于吡喃环的构象择优。在这两个分子中，杂环采用扁舟构象，稠环采用‘SOFA’构象。这两个平面碎片之间的二面角分别为14.5 (1)和9.3 (1)°in(II)和(III)。在这两个分子中，拟轴芳基取代基的甲氧基相对于吡喃环为SYN。2-甲氧基苯环与吡喃环的平面角分别为86.3 (1)和87.0 (1)°。在(II)的晶体结构中，分子间N-H⋯N和N-H⋯O氢键将分子连接成三维骨架。在(III)的晶体结构中，一个很强的分子内N-H⋯O氢键将平坦的共轭H-N-C=C-N-O片段连接成一个六元环。在(III)中，水分子位于双轴上，并与分子中的NO2基团形成分叉的O-H⋯O氢键。同样在(Iii)中，氢键将有机分子和水分子沿着c轴连接成无限的带。
Calculations of the conformational preferences of the methoxyphenyl substituent with respect to the pyran ring have been carried out for the two title compounds, C19H20N2O3, (II), and C18H20N2O5·0.5H2O, (III). In both molecules, the heterocyclic ring adopts a flattened boat conformation and the fused cyclohexenone ring adopts a `sofa' conformation. The dihedral angles between these two flat fragments are 14.5 (1) and 9.3 (1)° in (II) and (III), respectively. In both molecules, the methoxy group of the pseudo-axial aryl substituent is syn with respect to the pyran ring. The dihedral angles between the 2-methoxyphenyl rings and the flat parts of the pyran rings are 86.3 (1) and 87.0 (1)°, respectively. In the crystal structure of (II), intermolecular N—H⋯N and N—H⋯O hydrogen bonds link molecules into a three-dimensional framework. In the crystal structure of (III), a strong intramolecular N—H⋯O hydrogen bond links the flat conjugated H—N—C=C—N—O fragment into a six-membered ring. In (III), the water molecule lies on a twofold axis and forms bifurcated O—H⋯O hydrogen bonds with the NO2 group of the molecule. Also in (III), hydrogen bonds link the organic and water molecules into infinite tapes along the c axis.