Exploring the Crystal Landscape of 3-Methyl-2-phenylbutyramide: Crystallization of Metastable Racemic Forms from the Stable Conglomerate,Crystal Growth & Design

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Exploring the Crystal Landscape of 3-Methyl-2-phenylbutyramide: Crystallization of Metastable Racemic Forms from the Stable Conglomerate
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-04-24 00:00:00 , DOI: 10.1021/acs.cgd.8b00348
U. B. Rao Khandavilli ₁ , Declan P. Gavin ₂ , Anita R. Maguire ₂ , Michael Nolan ₃ , Simon E. Lawrence ₁

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In the solid state, (±)-3-methyl-2-phenylbutyramide 1 spontaneously resolves into a conglomerate (Form I) that crystallizes in a racemic form (Form II) upon melting followed by vapor crystallization, a rarely reported phenomenon. An additional racemic polymorph, Form III, has been characterized, and the thermodynamic relationship between the three forms established by a variety of computational and experimental methods including grinding, slurry crystallization, and seeding techniques. Both racemic Forms II and III are metastable and readily convert to the more stable conglomerate, Form I. Density functional theory calculations of the different polymorphs of 1 show that the enantiomers of 1 (R & S) are more stable than both racemic forms.

中文翻译：

探索3-甲基-2-苯基丁酰胺的晶体景观：从稳定的团块中亚稳的外消旋形式的结晶

在固态下，（±）-3-甲基-2-苯基丁酰胺1自发地分解为团聚体（形式I），该团聚体在熔融后结晶为外消旋形式（形式II），随后发生气相结晶，这是很少报道的现象。表征了另一种外消旋多晶型物形式III，并通过多种计算和实验方法（包括研磨，浆液结晶和晶种技术）建立了这三种形式之间的热力学关系。外消旋形式II和III是亚稳和容易地转换为更稳定的砾岩，的不同多晶型物的晶型I的密度泛函理论计算1所表明的对映异构体1（- [R ＆小号）比两种外消旋形式都更稳定。

更新日期：2018-04-24

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