Work

Crystal structure of clofarabine (form I), C 10 H 11 ClFN 5 O 3 , from synchrotron power diffraction data and density functional theory calculations

Year: 2026

Type: article

Abstract: The crystal structure of clofarabine (form I) [systematic name: 2-chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-9 H -purin-6-amine], C 10 H 11 ClFN 5 O 3 , has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. The oxolane ring adopts an envelope conformation and the angle between the mean ring planes is 88.4 (2)°, resulting in an L-shaped molecule. The molecules stack along the short a -axis direction, and N—H...O, O—H...N and N—H...N hydrogen bonds link them into a three-dimensional network.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989026006584

Authors: Jacob K. Salazar, James A. Kaduk, Anja Dosen, Thomas N. Blanton

Institutions: North Central College, Illinois Institute of Technology, International Centre for Diffraction Data

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

Funders: U.S. Department of Energy, Office of Science, Basic Energy Sciences, Argonne National Laboratory