2-异氰基-4-甲基苯基二苯基乙酸酯的合成与晶体结构：一种易于获取的无味异氰化物的罕见实例
Synthesis and crystal structure of 2-isocyano-4-methylphenyl diphenylacetate: a rare case of an easily accessible odourless isocyanide.
作者信息
Boyarskaya Dina, Avdontceva Margarita, Chulkova Tatiana
机构信息
Institute of Chemistry, Saint Petersburg State University, Universitetsky Pr. 26, Saint Petersburg, Russian Federation.
Institute of Earth Sciences, Saint Petersburg State University, Universitetskaya Nab. 7-9, Saint Petersburg, Russian Federation.
出版信息
Acta Crystallogr C Struct Chem. 2015 Feb;71(Pt 2):155-8. doi: 10.1107/S2053229615001588. Epub 2015 Jan 31.
Acidic hydrogen containing 2-isocyano-4-methylphenyl diphenylacetate, C22H17NO2, (I), was synthesized by the base-promoted reaction between 5-methylbenzoxazole and diphenylacetyl chloride. Achiral (I) crystallizes in the chiral P212121 space group. The C[triple-bond]N bond length is 1.164 (2) Å and the angle between the OCO and 2-isocyano-4-methylphenyl planes is 69.10 (16)°. Molecules are linked via C=O...H(phenyl) and bifurcated N[triple-bond]C...H(phenyl)/N[triple-bond]C...H(methine) hydrogen bonds, forming one-dimensional arrays.
通过5-甲基苯并恶唑与二苯乙酰氯之间的碱促进反应合成了含酸性氢的2-异氰基-4-甲基苯基二苯乙酸酯，化学式为C₂₂H₁₇NO₂，即（I）。非手性的（I）在手性P2₁2₁2₁空间群中结晶。碳氮三键的键长为1.164（2）Å，羰基氧和2-异氰基-4-甲基苯基平面之间的夹角为69.10（16）°。分子通过C=O…H（苯基）和分叉的N≡C…H（苯基）/N≡C…H（次甲基）氢键相连，形成一维阵列。
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