Information card for entry 4038189

Structure parameters

• Formula: C12 H13 N3 O S2
• Calculated formula: C12 H13 N3 O S2
• Title of publication: Molecular Iodine-Promoted [3 + 2] Oxidative Cyclization for the Synthesis of Heteroarene-Fused [1,2,4] Thiadiazoles/Selenadiazoles.
• Authors of publication: Chen, Jin-Yu; Selvaraju, Manikandan; Lin, Yen-Tzu; Dhole, Sandip; Lin, Chih-Yu; Sun, Chung-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 8
• Pages of publication: 5570 - 5579
• a: 10.0149 ± 0.0005 Å
• b: 15.6728 ± 0.0008 Å
• c: 8.2966 ± 0.0004 Å
• α: 90°
• β: 102.539 ± 0.002°
• γ: 90°
• Cell volume: 1271.19 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0307
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No