Information card for entry 7124454

Structure parameters

• Formula: C16 H16 N2 O5 S
• Calculated formula: C16 H16 N2 O5 S
• Title of publication: Pyridinium 1,4-Zwitterionic Thiolates as a useful Class of Sulfur-containing Synthons: Application to the Synthesis of 2,5-Dihydro-1,4,5-thiadiazepines
• Authors of publication: Cheng, Bin; Li, Yuntong; Wang, Taimin; Zhang, Xinping; Li, Hui; Li, Yun; Zhai, HB
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.5967 ± 0.0008 Å
• b: 14.6083 ± 0.0012 Å
• c: 24.1283 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3382.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No