Information card for entry 2226565

Structure parameters

• Common name: polythiazide
• Chemical name: 6-chloro-2-methyl-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro- 2<i>H</i>-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
• Formula: C11 H13 Cl F3 N3 O4 S3
• Calculated formula: C11 H13 Cl F3 N3 O4 S3
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N(C(Nc2c1)CSCC(F)(F)F)C
• Title of publication: Polythiazide
• Authors of publication: Gelbrich, Thomas; Haddow, Mairi F.; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1663 - o1664
• a: 14.6659 ± 0.0007 Å
• b: 9.5498 ± 0.0006 Å
• c: 13.672 ± 0.0007 Å
• α: 90°
• β: 116.149 ± 0.003°
• γ: 90°
• Cell volume: 1718.87 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes