Information card for entry 7129547

Structure parameters

• Formula: C33 H29 F3 N2 O2 S
• Calculated formula: C33 H29 F3 N2 O2 S
• Title of publication: One-pot Synthesis of Multi-substituted Conjugated Dienones by Trapping Allene Carbocation with Active Ylides
• Authors of publication: Ni, Dan; Song, Longlong; Zhao, Yun; Liu, Shunying
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 22.6154 ± 0.001 Å
• b: 11.0222 ± 0.0003 Å
• c: 25.2859 ± 0.0012 Å
• α: 90°
• β: 109.234 ± 0.005°
• γ: 90°
• Cell volume: 5951.2 ± 0.5 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1468
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.2791
• Weighted residual factors for all reflections included in the refinement: 0.2966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No