Information card for entry 4036983

Structure parameters

• Formula: C21 H25 Cl2 N3 O4 S
• Calculated formula: C21 H25 Cl2 N3 O4 S
• SMILES: S(=O)(=O)(/N=C1/N(c2c(C1(O)CCNC(=O)C)cccc2)C)c1ccc(cc1)C.C(Cl)Cl
• 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: 7.3361 ± 0.0004 Å
• b: 12.4151 ± 0.0007 Å
• c: 12.693 ± 0.0007 Å
• α: 104.52 ± 0.002°
• β: 93.01 ± 0.002°
• γ: 98.217 ± 0.002°
• Cell volume: 1102.93 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No