Information card for entry 1547030

Structure parameters

• Formula: C39 H38 N2 O2 S
• Calculated formula: C39 H38 N2 O2 S
• SMILES: S(=O)(=O)(N1CC(C=C1CCN(Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Palladium-Catalyzed Dehydrogenative Difunctionalization of Aminoalkenes with Aminals as Oxidants and Electrophiles.
• Authors of publication: Li, Lixin; Zhou, Xibing; Yu, Bangkui; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4600 - 4603
• a: 14.3783 ± 0.0011 Å
• b: 16.669 ± 0.0009 Å
• c: 14.5602 ± 0.0008 Å
• α: 90°
• β: 109.563 ± 0.008°
• γ: 90°
• Cell volume: 3288.2 ± 0.4 ų
• Cell temperature: 287.76 ± 0.1 K
• Ambient diffraction temperature: 287.76 ± 0.1 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: 0.1018
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No