Information card for entry 1518695

Structure parameters

• Formula: C36 H33 N3 O4 S2
• Calculated formula: C36 H33 N3 O4 S2
• SMILES: C1(=N[C@H](CN1c1ccccc1)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.C1(=N[C@@H](CN1c1ccccc1)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
• Title of publication: Diastereoselective Aminooxygenation and Diamination of Alkenes with Amidines by Hypervalent Iodine(III) Reagents.
• Authors of publication: Chen, Hui; Kaga, Atsushi; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6136
• a: 18.5262 ± 0.001 Å
• b: 9.0722 ± 0.0005 Å
• c: 18.7024 ± 0.001 Å
• α: 90°
• β: 94.6251 ± 0.0019°
• γ: 90°
• Cell volume: 3133.1 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No