Information card for entry 2218343

Structure parameters

• Common name: chlorothiazide‒pyridine (1/3)
• Chemical name: 6-chloro-2<i>H</i>-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide pyridine trisolvate
• Formula: C22 H21 Cl N6 O4 S2
• Calculated formula: C22 H21 Cl N6 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Chlorothiazide‒pyridine (1/3)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1105 - o1106
• a: 9.0697 ± 0.0015 Å
• b: 11.863 ± 0.002 Å
• c: 11.875 ± 0.002 Å
• α: 100.691 ± 0.007°
• β: 98.667 ± 0.008°
• γ: 98.134 ± 0.007°
• Cell volume: 1222.1 ± 0.4 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: 0.0995
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes