Information card for entry 1517553

Structure parameters

• Formula: C27 H29 N O4 S2
• Calculated formula: C27 H29 N O4 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)C(c1ccc(C(C)(C)C)cc1)C#C)c1ccc(cc1)C
• 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: 14.1406 ± 0.001 Å
• b: 12.2673 ± 0.0011 Å
• c: 16.5856 ± 0.0015 Å
• α: 90°
• β: 114.591 ± 0.003°
• γ: 90°
• Cell volume: 2616.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No