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

Aida Ildusovna Samigullina 1, 2
Aida Ildusovna Samigullina
, 
Robert Rustemovich Fayzullin 1
Robert Rustemovich Fayzullin
, 
Julia Konstantinovna Voronina 3, 4
Julia Konstantinovna Voronina
, 
Anna Mikhailovna Murtazina 1
Anna Mikhailovna Murtazina
, 
Vakhid Abdulla-ogly Mamedov 1
Vakhid Abdulla-ogly Mamedov
, 
Aidar Timergalievich Gubaidullin 1
Aidar Timergalievich Gubaidullin
10.1016/j.mencom.2022.03.041
Published 2022-03-06
Communication , Volume 32, Issue 2, 274-277
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Samigullina A. I. et al. Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents // Mendeleev Communications. 2022. Vol. 32. No. 2. pp. 274-277.
GOST all authors (up to 50) Copy
Samigullina A. I., Fayzullin R. R., Voronina J. K., Murtazina A. M., Mamedov V. A., Gubaidullin A. T. Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents // Mendeleev Communications. 2022. Vol. 32. No. 2. pp. 274-277.
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TY - JOUR
DO - 10.1016/j.mencom.2022.03.041
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.03.041
TI - Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents
T2 - Mendeleev Communications
AU - Samigullina, Aida Ildusovna
AU - Fayzullin, Robert Rustemovich
AU - Voronina, Julia Konstantinovna
AU - Murtazina, Anna Mikhailovna
AU - Mamedov, Vakhid Abdulla-ogly
AU - Gubaidullin, Aidar Timergalievich
PY - 2022
DA - 2022/03/06
PB - Mendeleev Communications
SP - 274-277
IS - 2
VL - 32
ER -
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@article{2022_Samigullina,
author = {Aida Ildusovna Samigullina and Robert Rustemovich Fayzullin and Julia Konstantinovna Voronina and Anna Mikhailovna Murtazina and Vakhid Abdulla-ogly Mamedov and Aidar Timergalievich Gubaidullin},
title = {Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.03.041},
number = {2},
pages = {274--277},
doi = {10.1016/j.mencom.2022.03.041}
}
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Samigullina, Aida Ildusovna, et al. “Polymorphism in a benzo[b][1,4]diazepine derivative: Crystal structure, phase behavior and selective influence of solvents.” Mendeleev Communications, vol. 32, no. 2, Mar. 2022, pp. 274-277. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.03.041.

Keywords

crystal structure
crystallization
hydrogen bonds
phase behaviour
Polymorphism
π⋯π interaction

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.

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