Information card for entry 1517555

Structure parameters

• Formula: C24 H23 N O4 S2
• Calculated formula: C24 H23 N O4 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)C(C#C)c1ccc(cc1)C)c1ccc(C)cc1
• Title of publication: Hypervalent iodine mediated oxidative amination of allenes.
• Authors of publication: Purkait, Nibadita; Okumura, Sota; Souto, José A; Muñiz, Kilian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4750 - 4753
• a: 9.8068 ± 0.0005 Å
• b: 10.2636 ± 0.0005 Å
• c: 12.403 ± 0.0006 Å
• α: 89.2848 ± 0.0019°
• β: 80.603 ± 0.002°
• γ: 62.3352 ± 0.0018°
• Cell volume: 1087.98 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No