Information card for entry 1518692

Structure parameters

• Formula: C24 H23 Cl3 N2 O
• Calculated formula: C24 H23 Cl3 N2 O
• SMILES: c1ccccc1[C@@](C)([C@@H]1CN(C(c2ccccc2)=N1)c1ccccc1)O.C(Cl)(Cl)Cl.c1ccccc1[C@](C)([C@H]1CN(C(c2ccccc2)=N1)c1ccccc1)O.C(Cl)(Cl)Cl
• 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: 8.8866 ± 0.0004 Å
• b: 11.3293 ± 0.0005 Å
• c: 21.9439 ± 0.0011 Å
• α: 90°
• β: 93.332 ± 0.003°
• γ: 90°
• Cell volume: 2205.55 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No