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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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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 X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazide
Abstract
<jats:p>The structure of racemic (<jats:italic>RS</jats:italic>)-trichlormethiazide [systematic name: (<jats:italic>RS</jats:italic>)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2<jats:italic>H</jats:italic>-1λ<jats:sup>6</jats:sup>,2,4-benzothiadiazine-7-sulfonamide], C<jats:sub>8</jats:sub>H<jats:sub>8</jats:sub>Cl<jats:sub>3</jats:sub>N<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>S<jats:sub>2</jats:sub> (<jats:italic>RS</jats:italic>-TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using <jats:italic>DASH</jats:italic> [David <jats:italic>et al.</jats:italic> (2006). <jats:italic>J. Appl. Cryst.</jats:italic><jats:bold>39</jats:bold>, 910–915.], refined by the Rietveld method with <jats:italic>TOPAS-Academic</jats:italic> [Coelho (2018). <jats:italic>J. Appl. Cryst.</jats:italic><jats:bold>51</jats:bold>, 210–218], and optimized using DFT-D calculations. The extended structure consists of head-to-tail dimers connected by π–π interactions which, in turn, are connected by C—Cl...π interactions. They form chains propagating along [101], further connected by N—H...O hydrogen bonds to produce layers parallel to the <jats:italic>ac</jats:italic> plane that stack along the <jats:italic>b</jats:italic>-axis direction, connected by additional N—H...O hydrogen bonds. The Hirshfeld surface analysis indicates a major contribution of H...O and H...Cl interactions (32.2 and 21.7%, respectively). Energy framework calculations confirm the major contribution of electrostatic interactions (<jats:italic>E</jats:italic><jats:sub>elec</jats:sub>) to the total energy (<jats:italic>E</jats:italic><jats:sub>tot</jats:sub>). A comparison with the structure of <jats:italic>S</jats:italic>-TCMZ is also presented.</jats:p>