Information card for entry 1518691

Structure parameters

• Formula: C31 H27 N3 O3 S
• Calculated formula: C31 H27 N3 O3 S
• SMILES: C1(=N[C@H](CN1c1ccccc1)[C@H](c1cn(c2ccccc12)S(=O)(=O)c1ccc(C)cc1)O)c1ccccc1.C1(=N[C@@H](CN1c1ccccc1)[C@@H](c1cn(c2ccccc12)S(=O)(=O)c1ccc(C)cc1)O)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: 8.6968 ± 0.0002 Å
• b: 10.9553 ± 0.0004 Å
• c: 15.8049 ± 0.0005 Å
• α: 72.6652 ± 0.0019°
• β: 85.8533 ± 0.0018°
• γ: 80.1743 ± 0.0019°
• Cell volume: 1415.98 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No