Information card for entry 7122705

Structure parameters

• Formula: C29 H24 N2 O2 S
• Calculated formula: C29 H24 N2 O2 S
• Title of publication: Chiral Iminophosphorane Catalyzed Asymmetric Sulfenylation of 4-Substituted Pyrazolones
• Authors of publication: Han, Jianwei; Zhang, Yanxia; Wu, Xin-Yan; Wong, Henry N. C.
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 10.2478 ± 0.0002 Å
• b: 8.1523 ± 0.0002 Å
• c: 28.2987 ± 0.0006 Å
• α: 90°
• β: 93.481 ± 0.001°
• γ: 90°
• Cell volume: 2359.8 ± 0.09 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: 0.0415
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No