Information card for entry 1514269

Structure parameters

• Formula: C34 H30 N2 O2 S
• Calculated formula: C34 H30 N2 O2 S
• SMILES: S(=O)(=O)(N[C@@H]([C@H](/N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H]([C@@H](/N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Aminative umpolung synthesis of aryl vicinal diamines from aromatic aldehydes.
• Authors of publication: Liu, Xuliang; Gao, Ang; Ding, Lei; Xu, Juan; Zhao, Baoguo
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2118 - 2121
• a: 9.7709 ± 0.001 Å
• b: 29.277 ± 0.003 Å
• c: 10.1465 ± 0.0011 Å
• α: 90°
• β: 98.78 ± 0.002°
• γ: 90°
• Cell volume: 2868.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0999
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No