Information card for entry 1559520

Structure parameters

• Formula: C25 H31 N9 O9
• Calculated formula: C25 H31 N9 O9
• SMILES: O=CN(C)C.o1c(N(=O)=O)ccc1/C=N/N1C(=O)NC(=O)C1.n1cc(c(nc1N)N)Cc1cc(OC)c(OC)c(OC)c1
• Title of publication: Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.
• Authors of publication: Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2020
• a: 8.4865 ± 0.0018 Å
• b: 11.949 ± 0.003 Å
• c: 15.84 ± 0.003 Å
• α: 101.872 ± 0.007°
• β: 94.843 ± 0.007°
• γ: 110.113 ± 0.008°
• Cell volume: 1454.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2297
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No