Information card for entry 1517554

Structure parameters

• Formula: C44.75 H43.5 Cl3.5 N2 O8 S4
• Calculated formula: C44.75 H43.5 Cl3.5 N2 O8 S4
• 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: 13.3744 ± 0.0006 Å
• b: 13.5682 ± 0.0007 Å
• c: 14.1249 ± 0.0007 Å
• α: 110.375 ± 0.0013°
• β: 91.9896 ± 0.0014°
• γ: 94.6382 ± 0.0013°
• Cell volume: 2389.5 ± 0.2 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: 0.077
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No