Redetermination of germacrone type II based on single-crystal X-ray data.

Meurer, Florian; Bodensteiner, Michael; Kolev, Iliyan

Meurer, Florian; Bodensteiner, Michael; Kolev, Iliyan.

Afiliación

Meurer F; Faculty of Chemistry and Pharmacy, University of Regensburg, Universitaetsstrasse 31, 93053 Regensburg, Germany.
Bodensteiner M; Faculty of Chemistry and Pharmacy, University of Regensburg, Universitaetsstrasse 31, 93053 Regensburg, Germany.
Kolev I; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Medical University 'Prof. Dr. Paraskev Stoyanov' - Varna, 84 "Tzar Osvoboditel" Blvd, 9000 Varna, Bulgaria.

IUCrdata ; 9(Pt 4): x240346, 2024 Apr.

Article en En | MEDLINE | ID: mdl-38720999

ABSTRACT

ABSTRACT

The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022 â¸). Powder Diffr. 37, 98-104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the inter-molecular inter-actions of germacrone type II.

Palabras clave

Hirsfeld surface analysis; Hirshfeld atom refinement; crystal structure; extraction; germacrone; synthesis

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: IUCrdata Año: 2024 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Reino Unido

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