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| Naji, M. |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Petrov, R. H. | Madrid |
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Streek, Jacco Van De
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Publications (5/5 displayed)
- 2023Hydrogen bonding patterns and C—H...π interactions in the structure of the antiparkinsonian drug (<i>R</i>)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction datacitations
- 2022Crystal structure from laboratory X-ray powder diffraction data, DFT-D calculations, and Hirshfeld surface analysis of (<i>S</i>)-dapoxetine hydrochloridecitations
- 2022Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazidecitations
- 2012Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculationscitations
- 2009Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C<sub>23</sub>H<sub>21</sub>N<sub>5</sub>O<sub>9</sub>citations
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article
Crystal structure from laboratory X-ray powder diffraction data, DFT-D calculations, and Hirshfeld surface analysis of (<i>S</i>)-dapoxetine hydrochloride
Abstract
<jats:p>The previously unreported crystal structure of (<jats:italic>S</jats:italic>)-Dapoxetine hydrochloride (DAPHCl), the only active pharmaceutical ingredient specially developed for the treatment of premature ejaculation in men, has been determined from laboratory X-ray powder diffraction data with DASH and refined by the Rietveld method with TOPAS-Academic. The structure was evaluated and optimized by dispersion-corrected DFT calculations. This compound crystallizes in an orthorhombic cell, space group <jats:italic>P</jats:italic>2<jats:sub>1</jats:sub>2<jats:sub>1</jats:sub>2<jats:sub>1</jats:sub>, with unit-cell parameters <jats:italic>a</jats:italic>= 6.3208(3) Å, <jats:italic>b</jats:italic> = 10.6681(5) Å, <jats:italic>c</jats:italic> = 28.1754(10) Å, <jats:italic>V</jats:italic> = 1899.89(14) Å<jats:sup>3</jats:sup>, <jats:italic>Z</jats:italic> = 4. The refinement converged to <jats:italic>R</jats:italic><jats:sub>p</jats:sub><jats:italic>=</jats:italic> 0.0442, <jats:italic>R</jats:italic><jats:sub>wp</jats:sub><jats:italic>=</jats:italic> 0.0577, and GoF <jats:italic>=</jats:italic> 2.440. The crystal structure is a complex 3D arrangement of DAPHCl moieties held together by hydrogen bonds, π⋯π, and C–H⋯π interactions. The chloride ions form layers parallel to the <jats:italic>ab</jats:italic> plane and are connected by dapoxetinium moieties through N–H⋯Cl and C–H⋯Cl hydrogen bonds. These layers stack along the <jats:italic>c</jats:italic>-axis, which are connected by C–H⋯π interactions. Hirshfeld surface analysis and fingerprint plot calculations have been performed.</jats:p>