Information card for entry 1518696

Structure parameters

• Formula: C23 H22 N2 O
• Calculated formula: C23 H22 N2 O
• SMILES: C1(=N[C@H](CN1c1ccccc1)[C@](C)(c1ccccc1)O)c1ccccc1.C1(=N[C@@H](CN1c1ccccc1)[C@@](C)(c1ccccc1)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: 5.8261 ± 0.0009 Å
• b: 10.6516 ± 0.0015 Å
• c: 28.626 ± 0.004 Å
• α: 90°
• β: 95.011 ± 0.005°
• γ: 90°
• Cell volume: 1769.7 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1653
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No