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<p>The crystal structures of four 2-pyridineformamide thiosemicarbazone derivatives <i>viz</i>, (<i>Z</i>,<i> Z’</i>)-4-methyl-<i>N</i>’-(morpholine-4-carbonothioyl)picolinohydrazonamide (<b>1</b>), (<i>Z</i>,<i> Z’</i>)-4-methyl-<i>N</i>’-(thiomorpholine-4-carbonothioyl) picolinohydrazonamide (<b>2</b>), (<i>Z</i>,<i> Z’</i>)-6-methyl-<i>N</i>’-(thiomorpholine-4-carbonothioyl)picolinohydrazonamide (<b>3</b>) and (<i>Z</i>,<i> Z’</i>)-<i>N</i>’-(azepane-1-carbonothioyl)-4-methylpicolinohydrazonamide (<b>4</b>) has been determined by single crystal X-ray diffraction analysis. Combined quantum mechanical methods (ORCA) and computation of non-spherical scattering form factors (NoSpherA2) were used for the refinement with anisotropic hydrogen atoms. The results of using independent atom model (IAM) and Hirshfield atom refinement (HAR) method based R2SCAN/ def2-TZVP functional were compared. All compounds show an improvement in the model after HAR refinement compared to independent atom model (IAM). There is a significant decrease in the residual factors with the use of anisotropic hydrogen refinement. HAR refinement provides a clearer understanding of electron delocalization, lone pairs, and the accumulation and depletion of electron density. The information obtained came from standard resolution single crystal X-ray diffraction data, indicating that high-quality structural analysis can now be performed without the need for neutron or synchrotron facilities.</p> Graphical Abstract <p></p>

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Crystal Structure Analysis of Four 2-Pyridineformamide Thiosemicarbazone Derivatives Using Non-Spherical Atomic Form Factors

  • 期刊论文

  • 发表日期：

    2025年1月2日

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  • Bhushan Shakya,
  • Kuldeep Mahiya,
  • Ramina Maharjan Shrestha,
  • Hari Bhakta Oli,
  • Paras Nath Yadav

摘要

The crystal structures of four 2-pyridineformamide thiosemicarbazone derivatives viz, (Z, Z’)-4-methyl-N’-(morpholine-4-carbonothioyl)picolinohydrazonamide (1), (Z, Z’)-4-methyl-N’-(thiomorpholine-4-carbonothioyl) picolinohydrazonamide (2), (Z, Z’)-6-methyl-N’-(thiomorpholine-4-carbonothioyl)picolinohydrazonamide (3) and (Z, Z’)-N’-(azepane-1-carbonothioyl)-4-methylpicolinohydrazonamide (4) has been determined by single crystal X-ray diffraction analysis. Combined quantum mechanical methods (ORCA) and computation of non-spherical scattering form factors (NoSpherA2) were used for the refinement with anisotropic hydrogen atoms. The results of using independent atom model (IAM) and Hirshfield atom refinement (HAR) method based R2SCAN/ def2-TZVP functional were compared. All compounds show an improvement in the model after HAR refinement compared to independent atom model (IAM). There is a significant decrease in the residual factors with the use of anisotropic hydrogen refinement. HAR refinement provides a clearer understanding of electron delocalization, lone pairs, and the accumulation and depletion of electron density. The information obtained came from standard resolution single crystal X-ray diffraction data, indicating that high-quality structural analysis can now be performed without the need for neutron or synchrotron facilities.

Graphical Abstract