Information card for entry 1546421

Structure parameters

• Formula: C23 H23 N5 O8 S
• Calculated formula: C23 H23 N5 O8 S
• SMILES: S(=O)(=O)(O)[O-].O=N(=O)c1cc(N(=O)=O)ccc1NN/C=C/C=[N+](Cc1ccccc1)Cc1ccccc1
• Title of publication: Direct Synthesis of β-Aminoenals through Reaction of 1,2,3-Triazine with Secondary Amines.
• Authors of publication: Quiñones, Ryan E; Glinkerman, Christopher M.; Zhu, Kaicheng; Boger, Dale L.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3568 - 3571
• a: 31.325 ± 0.003 Å
• b: 4.708 ± 0.0004 Å
• c: 15.8478 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2337.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No