Information card for entry 7206130

Structure parameters

• Common name: Isoniazid:4-aminosalicylic acid co-crystal
• Formula: C26 H28 N8 O8
• Calculated formula: C26 H28 N8 O8
• SMILES: O=C(NN)c1ccncc1.OC(=O)c1c(O)cc(N)cc1.O=C(O)c1c(O)cc(N)cc1.O=C(NN)c1ccncc1
• Title of publication: Drug-drug co-crystals: Temperature-dependent proton mobility in the molecular complex of isoniazid with 4-aminosalicylic acid
• Authors of publication: Grobelny, Pawel; Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4358
• a: 21.893 ± 0.01 Å
• b: 16.515 ± 0.007 Å
• c: 7.283 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2633 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No