Information card for entry 7228272

Structure parameters

• Formula: C14 H16 N3 O6.5 S
• Calculated formula: C14 H16 N3 O6.5 S
• SMILES: Oc1ccc(cc1)C(=O)N/N=C/c1oc(N(=O)=O)cc1.S(=O)(C)C.O
• 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: 7.7327 ± 0.0007 Å
• b: 10.8661 ± 0.0007 Å
• c: 38.348 ± 0.003 Å
• α: 90°
• β: 93.185 ± 0.007°
• γ: 90°
• Cell volume: 3217.2 ± 0.4 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0982
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No