Information card for entry 2215197

Structure parameters

• Common name: Trichlormethiazide
• Chemical name: 6-chloro-3-(dichloromethyl)-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadazine- 7-sulfonamide 1,1-dioxide
• Formula: C8 H8 Cl3 N3 O4 S2
• Calculated formula: C8 H8 Cl3 N3 O4 S2
• SMILES: S1(=O)(=O)c2c(N[C@@H](N1)C(Cl)Cl)cc(Cl)c(S(=O)(=O)N)c2
• Title of publication: (<i>S</i>)-Trichlormethiazide
• Authors of publication: Fernandes, Philippe; Leech, Charlotte K.; Johnston, Andrea; Shankland, Kenneth; David, William I. F.; Shankland, Norman; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3685 - o3685
• a: 8.7881 ± 0.0002 Å
• b: 9.7924 ± 0.0002 Å
• c: 15.8527 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1364.23 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes