A. I. Samigullina, R. R. Fayzullin, J. K. Voronina, A. M. Murtazina, V. A.-o. Mamedov, A. T. Gubaidullin, “Polymorphism in a benzo[<i>b</i>][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents”, Mendeleev Commun., 2022, Volume 32, Issue 2,Pages <nobr>274

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Communications

Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents

A. I. Samigullina^ab, R. R. Fayzullin^a, J. K. Voronina^cd, A. M. Murtazina^a, V. A.-o. Mamedov^a, A. T. Gubaidullin^a

^a A.E. Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of the Russian Academy of Sciences, Kazan, Russian Federation
^b A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation
^c N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^d G.V. Plekhanov Russian University of Economics, Moscow, Russian Federation

Abstract: Ethyl 4-[(Z)-3-ethoxy-2,3-dioxopropylidene]-4,5-dihydro-1H-benzo[b][1,4]diazepine-2-carboxylate forms two polymorphic modifications α and β, which differ in molecular conformations, as well as in the dimension of H-bonded supramolecular motifs in crystals that are a 1D chain or a 0D dimer, respectively. The formation of polymorphs can be controlled by choice of the solvent used. Crystallization from a solution in a polar protic solvent, ethanol, results in the thermodynamically favorable α-form, while using a low-polarity solvent, chloroform, and melt crystallization lead to the metastable β-form.

Keywords: Polymorphism, crystal structure, phase behaviour, crystallization, π⋯π interaction, hydrogen bonds.

Language: English

DOI: 10.1016/j.mencom.2022.03.041

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