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Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques

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Bibliographic Details
Title: Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques
Authors: James A. Kaduk, Sunil Kumar Rai
Source: Acta Crystallographica Section E Crystallographic Communications. 81:865-869
Publisher Information: International Union of Crystallography (IUCr), 2025.
Publication Year: 2025
Description: The crystal structure of entinostat Form B, C21H20N4O3, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Entinostat crystallizes in space group Pna21 and the crystal structure consists of interlocking layers of entinostat molecules parallel to the bc plane. A strong N—H...N hydrogen bond links the molecules into zigzag chains propagating along the b-axis direction. The graph set for this pattern is C 1 1(8). Two N—H...O hydrogen bonds link the molecules along the c-axis direction. The graph sets for this pattern are C 1 1(4) and C 1 1(7).
Document Type: Article
ISSN: 2056-9890
DOI: 10.1107/s2056989025007406
Rights: CC BY
Accession Number: edsair.doi...........eb1054a272796f02faebbe740d076a32
Database: OpenAIRE
Description
Abstract:The crystal structure of entinostat Form B, C21H20N4O3, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Entinostat crystallizes in space group Pna21 and the crystal structure consists of interlocking layers of entinostat molecules parallel to the bc plane. A strong N—H...N hydrogen bond links the molecules into zigzag chains propagating along the b-axis direction. The graph set for this pattern is C 1 1(8). Two N—H...O hydrogen bonds link the molecules along the c-axis direction. The graph sets for this pattern are C 1 1(4) and C 1 1(7).
ISSN:20569890
DOI:10.1107/s2056989025007406