5-Acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carbonitrile and 2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile acetonitrile solvate.
5-Acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carbonitrile and 2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile acetonitrile solvate.
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5-乙酰基-2-氨基-6-甲基-4-苯基-4H-吡喃-3-甲腈和2-氨基-5-苯甲酰基-6-甲基-4-苯基-4H-吡喃-3-甲腈乙腈溶剂化物。
DOI：
10.1107/s010827010604844x
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
Hastings,LucasF
中科院分区：
文献类型：
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作者：
Nesterov,VladimirN;Wiedenfeld,DavidJ;Nesterova,SvitlanaV;Hastings,LucasF
对两个标题化合物C15 H14 N2 O2（II）和C20 H16 N2 O2·C2 H3 N（III）进行了合成、X-射线结构研究和羰基取代基相对于吡喃环的构象选择性计算。在这两种分子中，杂环采用扁平的船形构象。在（II）中，羰基和杂环的双键是顺式的，但在（III）中它们是反式的。羰基与（II）中的甲基H原子形成短接触。在（II）和（III）中，假轴苯基取代基与吡喃环平面部分的二面角分别为92.7（1）°和93.2（1）°。 在（II）的晶体结构中，分子间N-H N和N-H O氢键将分子沿着（103）面连接成片，而在（III）中，它们将分子沿着a轴连接成带。
The syntheses, X-ray structural investigations and calculations of the conformational preferences of the carbonyl substituent with respect to the pyran ring have been carried out for the two title compounds, viz. C15H14N2O2, (II), and C20H16N2O2·C2H3N, (III), respectively. In both molecules, the heterocyclic ring adopts a flattened boat conformation. In (II), the carbonyl group and a double bond of the heterocyclic ring are syn, but in (III) they are anti. The carbonyl group forms a short contact with a methyl group H atom in (II). The dihedral angles between the pseudo-axial phenyl substituent and the flat part of the pyran ring are 92.7 (1) and 93.2 (1)° in (II) and (III), respectively. In the crystal structure of (II), intermolecular N—H⋯N and N—H⋯O hydrogen bonds link the molecules into a sheet along the (103) plane, while in (III), they link the molecules into ribbons along the a axis.