Information card for entry 1517556

Structure parameters

• Formula: C23 H20 Cl N O4 S2
• Calculated formula: C23 H20 Cl N O4 S2
• SMILES: Clc1ccc(C(N(S(=O)(=O)c2ccc(cc2)C)S(=O)(=O)c2ccc(cc2)C)C#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: 12.6981 ± 0.0007 Å
• b: 13.6452 ± 0.0008 Å
• c: 22.4861 ± 0.0012 Å
• α: 104.258 ± 0.0017°
• β: 92.0656 ± 0.0016°
• γ: 116.305 ± 0.0015°
• Cell volume: 3337.5 ± 0.3 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: 0.0485
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No