Information card for entry 7122949

Structure parameters

• Formula: C42 H38 N O3 S2
• Calculated formula: C42 H38 N O3 S2
• Title of publication: Organic-base Catalyzed Asymmetric 1,4-Addition of Tritylthiol to in Situ Generated Aza-o-Quinone Methides at H2O/DCM Interface
• Authors of publication: Li, Can; Liu, Yan; Liu, Xianghui; Wang, Kai; Guo, Wengang
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.4563 ± 0.0007 Å
• b: 40.805 ± 0.004 Å
• c: 9.7208 ± 0.0009 Å
• α: 90°
• β: 90.09 ± 0.002°
• γ: 90°
• Cell volume: 3750.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No