Information card for entry 2206412

Structure parameters

• Common name: Hydrochlorothiazide–1,4-dioxane (1/1)
• Chemical name: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide–1,4-dioxane (1/1)
• Formula: C11 H16 Cl N3 O6 S2
• Calculated formula: C11 H16 Cl N3 O6 S2
• SMILES: C1COCCO1.Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
• Title of publication: Hydrochlorothiazide–1,4-dioxane (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: o2573 - o2575
• a: 6.6684 ± 0.0002 Å
• b: 9.8585 ± 0.0003 Å
• c: 12.9149 ± 0.0004 Å
• α: 87.046 ± 0.002°
• β: 78.017 ± 0.002°
• γ: 70.872 ± 0.002°
• Cell volume: 784.55 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes