Information card for entry 2017928

Structure parameters

• Common name: nitrofurantoin‒2,6-diacetaminopyridine (1/1)
• Chemical name: (<i>E</i>)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione‒2,6- diacetaminopyridine (1/1)
• Formula: C17 H17 N7 O7
• Calculated formula: C17 H17 N7 O7
• SMILES: n1c(cccc1NC(=O)C)NC(=O)C.N1C(=O)N(CC1=O)/N=C/c1oc(cc1)N(=O)=O
• Title of publication: Five pseudopolymorphs and a cocrystal of nitrofurantoin
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael; Wagner, Guido; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o18 - o25
• a: 9.8407 ± 0.0006 Å
• b: 17.9443 ± 0.001 Å
• c: 10.9902 ± 0.0006 Å
• α: 90°
• β: 97.839 ± 0.005°
• γ: 90°
• Cell volume: 1922.56 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes