Information card for entry 7217036

Structure parameters

• Common name: SulfacetamideTheophyllinecocrystal
• Chemical name: N-4-aminophenylsulfonylacetamide1,3-dimethyl-7H-purine-2,6-dione
• Formula: C15 H18 N6 O5 S
• Calculated formula: C15 H18 N6 O5 S
• SMILES: S(=O)(=O)(NC(=O)C)c1ccc(N)cc1.O=C1N(C(=O)c2[nH]cnc2N1C)C
• Title of publication: Modulating the solubility of sulfacetamide by means of cocrystals
• Authors of publication: Rajesh Goud, N.; Khan, Ronaq Ali; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5859
• a: 8.664 ± 0.0007 Å
• b: 14.9675 ± 0.0013 Å
• c: 15.3632 ± 0.0015 Å
• α: 110.234 ± 0.002°
• β: 106.365 ± 0.001°
• γ: 97.283 ± 0.001°
• Cell volume: 1737.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No