Information card for entry 2016234

Structure parameters

• Common name: Bendroflumethiazide N,N-dimethylformamide solvate
• Chemical name: 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide N,N-dimethylformamide solvate
• Formula: C18 H21 F3 N4 O5 S2
• Calculated formula: C18 H21 F3 N4 O5 S2
• SMILES: O=S1(=O)NC(Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N.O=CN(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: 8.2527 ± 0.0003 Å
• b: 17.8431 ± 0.0007 Å
• c: 14.9012 ± 0.0005 Å
• α: 90°
• β: 103.752 ± 0.004°
• γ: 90°
• Cell volume: 2131.36 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes