Information card for entry 1545830

Structure parameters

• Common name: ACETAZOLAMIDE;2 PYRIDONE
• Formula: C9 H11 N5 O4 S2
• Calculated formula: C9 H11 N5 O4 S2
• SMILES: S(=O)(=O)(N)c1sc(NC(=O)C)nn1.O=c1[nH]cccc1
• 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: 4.9138 ± 0.0004 Å
• b: 33.192 ± 0.003 Å
• c: 8.3659 ± 0.0007 Å
• α: 90°
• β: 99.52 ± 0.001°
• γ: 90°
• Cell volume: 1345.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No