Information card for entry 4036984

Structure parameters

• Formula: C22 H26 F3 N3 O7 S
• Calculated formula: C22 H26 F3 N3 O7 S
• SMILES: N1(c2ccccc2[C@@](OC(=O)C)(C\1=N/S(=O)(=O)c1ccc(cc1)C)CC[NH3+])C.[O-]C(=O)C(F)(F)F.O
• Title of publication: Iodine(III)-Mediated Selective Intermolecular C-H Amination for the Chemical Diversification of Tryptamines.
• Authors of publication: Bosnidou, Alexandra E.; Millán, Alba; Ceballos, Javier; Martínez, Claudio; Muñiz, Kilian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6496 - 6504
• a: 8.2348 ± 0.0009 Å
• b: 16.2497 ± 0.0018 Å
• c: 18.833 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2520.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No