Information card for entry 2105756

Structure parameters

• Formula: C21 H22 Cl N5 O8 S2
• Calculated formula: C21 H22 Cl N5 O8 S2
• SMILES: Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N.Nc1ccc(cc1)C(=O)O.Nc1ccc(cc1)C(=O)O
• Title of publication: Tuning solubility and stability of hydrochlorothiazide co-crystals
• Authors of publication: Sanphui, Palash; Rajput, Lalit
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 81 - 90
• a: 12.7042 ± 0.0013 Å
• b: 10.8626 ± 0.0007 Å
• c: 18.5745 ± 0.0018 Å
• α: 90°
• β: 110.905 ± 0.006°
• γ: 90°
• Cell volume: 2394.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No