Information card for entry 1545832

Structure parameters

• Common name: ACETAZOLAMIDE; CAPROLACTAM; HYDRATE
• Formula: C10 H19 N5 O5 S2
• Calculated formula: C10 H19 N5 O5 S2
• SMILES: s1c(NC(=O)C)nnc1S(=O)(=O)N.O.O=C1NCCCCC1
• Title of publication: Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides
• Authors of publication: Bolla, Geetha; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 152 - 160
• a: 4.9969 ± 0.0002 Å
• b: 11.6983 ± 0.0006 Å
• c: 14.6244 ± 0.0008 Å
• α: 70.868 ± 0.005°
• β: 81.892 ± 0.004°
• γ: 80.262 ± 0.004°
• Cell volume: 792.65 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No