Information card for entry 1559521

Structure parameters

• Formula: C26 H33 N9 O9
• Calculated formula: C26 H33 N9 O9
• SMILES: O=C(N(C)C)C.n1c(c(cnc1N)Cc1cc(c(OC)c(OC)c1)OC)N.o1c(N(=O)=O)ccc1/C=N/N1C(=O)NC(=O)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: 9.0795 ± 0.0016 Å
• b: 11.776 ± 0.002 Å
• c: 15.533 ± 0.003 Å
• α: 76.462 ± 0.005°
• β: 85.575 ± 0.006°
• γ: 67.518 ± 0.005°
• Cell volume: 1491.8 ± 0.5 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: 0.103
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No