Information card for entry 7228271

Structure parameters

• Formula: C16 H18 N4 O6
• Calculated formula: C16 H18 N4 O6
• SMILES: Oc1ccc(cc1)C(=O)NN=Cc1oc(N(=O)=O)cc1.O=C(N(C)C)C
• Title of publication: Bringing new life into old drugs. A case study on nifuroxazide polymorphism
• Authors of publication: Covaci, Ovidiu Ilie; Mitran, Raul - Augustin Augustin; Buhalteanu, Lucian; Dumitrescu, Dan; Sova, Sergiu; Manta, Corina Mihaela
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 13.0499 ± 0.0009 Å
• b: 6.4263 ± 0.0004 Å
• c: 10.3169 ± 0.0007 Å
• α: 90°
• β: 92.655 ± 0.006°
• γ: 90°
• Cell volume: 864.27 ± 0.1 ų
• Cell temperature: 169.9 ± 0.4 K
• Ambient diffraction temperature: 169.9 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No