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The structure of racemic ( RS )-trichlormethiazide [systematic name: ( RS )-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2 H -1λ 6 ,2,4-benzothiadiazine-7-sulfonamide], C 8 H 8 Cl 3 N 3 O 4 S 2  ( RS -TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using  DASH  [David  et al.  (2006).  J. Appl. Cryst.  39 , 910–915.], refined by the Rietveld method with  TOPAS-Academic  [Coelho (2018).  J. Appl. Cryst.  51 , 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  ac  plane that stack along the  b -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 ( E elec ) to the total energy ( E tot ). A comparison with the structure of  S -TCMZ is also presented.

acta crystallographica section e crystallographic communications

Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazide

Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlormethiazide