Information card for entry 1544383

Structure parameters

• Formula: C32 H31 N3 O2 S
• Calculated formula: C32 H31 N3 O2 S
• SMILES: S(=O)(=O)(n1nc(cc1CCN(Cc1ccccc1)Cc1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Palladium-Catalyzed Aminomethylamination and Aromatization of Aminoalkenes with Aminals via C-N Bond Activation.
• Authors of publication: Li, Lixin; Liu, Peipei; Su, Yijin; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5736 - 5739
• a: 16.708 ± 0.002 Å
• b: 10.3275 ± 0.0015 Å
• c: 17.209 ± 0.003 Å
• α: 90°
• β: 110.656 ± 0.002°
• γ: 90°
• Cell volume: 2778.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No