Information card for entry 4036985

Structure parameters

• Formula: C28 H30 I N3 O5.5 S2
• Calculated formula: C28 H30 I N3 O5.5 S2
• SMILES: Ic1cc2c(c(N(S(=O)(=O)c3ccc(cc3)C)S(=O)(=O)c3ccc(cc3)C)[nH]c2cc1)CCNC(=O)C.O1CCCC1
• 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: 16.845 ± 0.002 Å
• b: 10.5896 ± 0.0013 Å
• c: 16.493 ± 0.002 Å
• α: 90°
• β: 102.939 ± 0.005°
• γ: 90°
• Cell volume: 2867.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No