Information card for entry 4021357

Structure parameters

• Formula: C12 H12 N2 O S2
• Calculated formula: C12 H12 N2 O S2
• SMILES: S(=O)(C)c1nnc(SC)c(c1)c1ccccc1
• Title of publication: Two Novel 1,2,4,5-Tetrazines that Participate in Inverse Electron Demand Diels-Alder Reactions with an Unexpected Regioselectivity
• Authors of publication: Akiyuki Hamasaki; Richard Ducray; Dale L. Boger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 185 - 193
• a: 14.071 ± 0.003 Å
• b: 10.969 ± 0.002 Å
• c: 16.968 ± 0.003 Å
• α: 90°
• β: 107.87 ± 0.03°
• γ: 90°
• Cell volume: 2492.6 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No