Information card for entry 7160159

Structure parameters

• Formula: C8 H8 N2 O S
• Calculated formula: C8 H8 N2 O S
• Title of publication: Synthesis of hydroxy-thiazoline substituted pyridine derivatives via [3 + 2] annulation of 1,4-dithiane-2,5-diol with cyanopyridine
• Authors of publication: Zhang, Mengcheng; Chen, Yuying; Yan, Xiaoyu; Zhang, Yonggang; Ma, Xiantao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 5.0399 ± 0.0003 Å
• b: 15.0255 ± 0.0011 Å
• c: 11.3318 ± 0.0009 Å
• α: 90°
• β: 93.975 ± 0.002°
• γ: 90°
• Cell volume: 856.06 ± 0.11 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No