Information card for entry 2244002

Structure parameters

• Common name: (<i>RS</i>)-Trichlormethiazide
• Chemical name: (<i>RS</i>)-6-Chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2<i>H</i>-1λ^6^,2,4-benzothiadiazine-7-sulfonamide
• Formula: C8 H8 Cl3 N3 O4 S2
• Calculated formula: C8 H8 Cl3 N3 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NC(Nc2c1)C(Cl)Cl
• Title of publication: Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazide
• Authors of publication: Toro, Robert A.; Dugarte-Dugarte, Analio; van de Streek, Jacco; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 8.4389 ± 0.0006 Å
• b: 8.8929 ± 0.0007 Å
• c: 9.7293 ± 0.0008 Å
• α: 91.315 ± 0.003°
• β: 106.113 ± 0.002°
• γ: 97.158 ± 0.0017°
• Cell volume: 694.73 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 2.704
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes