Information card for entry 7250440

Structure parameters

• Formula: C13 H15 N3 S
• Calculated formula: C13 H15 N3 S
• Title of publication: Electrochemically driven tandem addition–cyclization: synthesis of thiadiazinanes and thiophosphonates
• Authors of publication: Zhou, Honghao; Zhang, Yike; Ma, Liting; Liu, Xiangyang; Zhang, Chun; Tong, Feifei; Hu, Dandan; Zhang, Jun-Qi; Yang, Jianguo
• Journal of publication: Green Chemistry
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 7336 - 7343
• a: 14.3166 ± 0.0004 Å
• b: 10.3015 ± 0.0003 Å
• c: 17.545 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2587.58 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No