Information card for entry 2016233

Structure parameters

• Common name: Bendroflumethiazide acetone solvate
• Chemical name: 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-\ sulfonamide 1,1-dioxide acetone solvate
• Formula: C18 H20 F3 N3 O5 S2
• Calculated formula: C18 H20 F3 N3 O5 S2
• SMILES: NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)Cc2ccccc2)cc1C(F)(F)F.C(=O)(C)C
• Title of publication: Hirshfeld surface analysis of two bendroflumethiazide solvates
• Authors of publication: Fabbiani, Francesca P. A.; Leech, Charlotte K.; Shankland, Kenneth; Johnston, Andrea; Fernandes, Philippe; Florence, Alastair J.; Shankland, Norman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o659 - o663
• a: 8.192 ± 0.002 Å
• b: 9.525 ± 0.002 Å
• c: 14.101 ± 0.002 Å
• α: 99.538 ± 0.017°
• β: 100.171 ± 0.017°
• γ: 100.42 ± 0.02°
• Cell volume: 1042.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes