Information card for entry 2206455

Structure parameters

• Common name: hydrochlorothiazide aniline solvate
• Chemical name: Hydrochlorothiazide‒aniline (1/1)
• Formula: C13 H15 Cl N4 O4 S2
• Calculated formula: C13 H15 Cl N4 O4 S2
• SMILES: Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N.Nc1ccccc1
• Title of publication: Hydrochlorothiazide‒aniline (1/1)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2520 - o2522
• a: 9.7757 ± 0.0003 Å
• b: 10.5004 ± 0.0003 Å
• c: 15.6093 ± 0.0004 Å
• α: 90°
• β: 91.692 ± 0.002°
• γ: 90°
• Cell volume: 1601.58 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0514
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes