Information card for entry 4021359

Structure parameters

• Formula: C15 H17 N3 O4 S
• Calculated formula: C15 H17 N3 O4 S
• SMILES: S(=O)(c1nnc(NC(=O)OCc2ccccc2)c(OCC)c1)C
• 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: 9.4553 ± 0.0019 Å
• b: 12.363 ± 0.003 Å
• c: 14.484 ± 0.003 Å
• α: 90°
• β: 93.16 ± 0.03°
• γ: 90°
• Cell volume: 1690.6 ± 0.6 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: 0.1162
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No