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Crystal Structure of Polymorph II and the Pressure–Temperature Phase Diagram of the Dimorphic Anesthetic Butamben

Abstract : The crystal structure of the low-temperature form II of butamben has been solved in a P2 1 /c space group very similar to that of form I. Form II possesses virtually the same packing as that of the high-temperature form I, and the dimorphism is mainly represented by a small discontinuous change in the size of the unit cell and by a difference in the enthalpy. Because of the small enthalpy difference between the two polymorphs of 375 J•mol −1 , it will be difficult to predict the change in the stability hierarchy by computer-aided methods. The pressure−temperature phase diagram, constructed using volume and enthalpy differences between the two phases at ordinary pressure, corresponds to a case of overall enantiotropy, as the I−II and I−L equilibrium lines diverge with increasing pressure. This conclusion is confirmed by the experimental pressure−temperature phase diagram obtained with differential thermal analysis measurements under pressure.
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https://hal-normandie-univ.archives-ouvertes.fr/hal-03435930
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Submitted on : Friday, November 19, 2021 - 8:28:33 AM
Last modification on : Saturday, November 20, 2021 - 3:18:11 AM

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Ivo B. Rietveld, Maria Barrio, René Ceolin, Josep-Lluis Tamarit. Crystal Structure of Polymorph II and the Pressure–Temperature Phase Diagram of the Dimorphic Anesthetic Butamben. Crystal Growth & Design, American Chemical Society, 2021, ⟨10.1021/acs.cgd.1c00670⟩. ⟨hal-03435930⟩

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