Low-Temperature Phase Transition in Crystalline Aripiprazole Leads to an Eighth Polymorph

Sean P. Delaney; Tiffany M. Smith; Duohai Pan; Shawn X. Yin; Timothy M. Korter

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Low-Temperature Phase Transition in Crystalline Aripiprazole Leads to an Eighth Polymorph

机译：结晶阿立哌唑的低温相变导致第八个多晶型物

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A new crystalline polymorph (Form VIII) of the antidepressant drug aripiprazole has been discovered, resulting from a previously unknown enantiotropic phase transition from Form II at 225 K. This finding makes aripiprazole one of the most polymorphic flexible organic solids currently known, equaling flufenamic acid in number of solved forms (eight polymorphs). Enantiotropic solid-solid phase transitions are relatively uncommon for pharmaceuticals; however, for the aripiprazole system, such phase transitions play a central role in several of its polymorphic transformations. A combination of solid-state density functional theory and single-crystal X-ray diffraction has been used to investigate the energies involved in the formation of Form VIII. This work reveals that Form VIII is stable despite containing molecules with unfavorable conformations. The stability of this polymorph originates from improved intermolecular binding energy due to enhanced London dispersion forces at low temperatures.

机译：已发现抗抑郁药阿立哌唑的新结晶多晶型物（形式VIII），是由于以前未知的225 K型II的对映相转变所致。这一发现使阿立哌唑成为目前已知的最多态的柔性有机固体之一，与氟苯那酸相当以已解决形式的数量（八个多态）。对映体固-固相变在药物领域相对罕见。但是，对于阿立哌唑系统而言，这种相变在其多态性转变中起着核心作用。固态密度泛函理论和单晶X射线衍射相结合已被用来研究形成VIII型所涉及的能量。这项工作表明，尽管包含具有不利构象的分子，但晶型VIII是稳定的。该多晶型物的稳定性源于由于低温下增强的伦敦分散力而改善的分子间结合能。

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《Crystal growth & design》 |2014年第10期|共7页
作者
Sean P. Delaney; Tiffany M. Smith; Duohai Pan; Shawn X. Yin; Timothy M. Korter;
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正文语种 eng
中图分类晶体学;
关键词
Low-Temperature; Transition; Leads;

机译：低温;过渡;铅;

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1. Low-Temperature Phase Transition in Crystalline Aripiprazole Leads to an Eighth Polymorph [J] . Sean P. Delaney, Tiffany M. Smith, Duohai Pan, Crystal growth & design . 2014,第10期

机译：结晶阿立哌唑的低温相变导致第八个多晶型物
2. Low-Temperature Polymorphic Phase Transition in a Crystalline Tripeptide L-Ala-L-Pro-Gly center dot H2O Revealed by Adiabatic Calorimetry [J] . Markin Alexey V., Markhasin Evgeny, Sologubov Semen S., The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2015,第5期

机译：绝热量热法揭示晶体三肽L-Ala-L-Pro-Gly中心点H2O中的低温多态相变
3. Low-temperature structural phase transitions in crystalline bromo and iodo 9-hydroxyphenalenone derivatives: Quantum chemistry employment [J] . Dolin SP, Khrulev AA, Polyakov EV, International Journal of Quantum Chemistry . 2006,第10期

机译：晶体溴和碘9-羟基苯丙酮衍生物的低温结构相变：量子化学的应用
4. The Influence of Vitamin D Receptor, Metallothionein 1A and 2A Gene Polymorphisms on the Lead Toxicity to the Sensory Nervous System in the Chronic Lead- Exposed Workers [C] . Hung-Yi Chuang Joint annual meeting of the International Society of Exposure Science and the International Society for Environmental Epidemiology . 2018

机译：维生素D受体，金属硫蛋白1A和2A基因多态性对慢性铅暴露工人铅对感觉神经系统的毒性的影响
5. Atomic-scale structural investigations of the low-temperature phase transitions for the 1/3 ML tin/germanium(111) and 1/3 ML lead/germanium(111) surfaces. [D] . Okasinski, John Scott. 2004

机译：1/3 ML锡/锗（111）和1/3 ML铅/锗（111）表面的低温相变的原子尺度结构研究。
6. Low-Temperature Polymorphic Phase Transition in a Crystalline Tripeptide l-Ala-l-Pro-Gly·H2O Revealed by Adiabatic Calorimetry [O] . Alexey V. Markin, Evgeny Markhasin, Semen S. Sologubov, -1

机译：绝热量热法揭示晶体三肽l-Ala-1-Pro-Gly·H2O中的低温多态相变
7. Low-Temperature Polymorphic Phase Transition in a Crystalline Tripeptide [O] . Markin Alexey V., Sologubov Semen S., Smirnova Natalia N., 2014

机译：结晶三肽中的低温多晶相变

Low-Temperature Phase Transition in Crystalline Aripiprazole Leads to an Eighth Polymorph

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