Author(s):
1. Olivera Klisurić, Univerzitet u Novom Sadu, Prirodno-matematički fakultet, Departman za fiziku, Serbia
2. Aleksandar Oklješa, Univerzitet u Novom Sadu, Prirodno-matematički fakultet, Departman za fiziku, Serbia

Abstract:
Bearing in mind that androstane derivatives with tethered heterocyclic groups at position C17 show anticancer activity, the aim of this study was a synthesis of novel steroidal derivatives with a tetrazole ring as a substituent at C17 position, as well as a detailed investigation of their structures. The crystal structures of the two novel androstane derivatives: 3β-acetoxy-17-(1-methyl-1H-tetrazol-5-yl)androsta-5,16-diene (1) and 3β-acetoxy-17-(2-methyl-2H-tetrazol-5-yl)androsta-5,16-diene (2) were determined at room temperature. The compound 1 crystallizes in the monoclinic system, space group P21 with the unit cell parameters, a = 9.7390 (5), b = 7.3412 (3), c = 30.5185 (15) Å,  = 96.970 (5)° and Z = 4. The final R factor is 0.059 for 7761 independent reflections and 547 parameters. The compound 2 crystallizes in the orthorombic system, space group P212121 with the unit cell parameters, a = 7.3721(2), b = 9.8807(2), c = 30.1493(9) Å and Z = 4. The final R factor is 0.041 for 4186 independent reflections and 267 parameters. Hirshfeld surface analysis of studied compounds was performed in order to identify close intermolecular contacts in crystals.

Key words:
crystal structure, Hirshfeld surface analysis, tetrazoles

Thematic field:
SYMPOSIUM B - Biomaterials and nanomedicine

Date of abstract submission:
01.08.2021.

Conference:
Contemporary Materials 2021 - Savremeni materijali

Applied paper from author