Information card for entry 7240118

Structure parameters

• Formula: C11 H9 N3 O2 S
• Calculated formula: C11 H9 N3 O2 S
• SMILES: c12c(cccn2)c2c(cccn2)S(=O)(=O)N1C
• Title of publication: Studies on the preparation of aminobipyridines and bipyridine sultams via an intramolecular free radical pathway
• Authors of publication: Recio, Javier; Filace, Fabiana; Gala, Elena; Pérez-Redondo, Adrián; Álvarez-Builla, Julio; Burgos, Carolina
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 10447 - 10451
• a: 6.9735 ± 0.0003 Å
• b: 7.8762 ± 0.0002 Å
• c: 9.8077 ± 0.0004 Å
• α: 99.965 ± 0.003°
• β: 95.925 ± 0.004°
• γ: 97.05 ± 0.003°
• Cell volume: 522.26 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No