Information card for entry 7133691

Structure parameters

• Formula: C27 H25 F3 N2 O5 S
• Calculated formula: C27 H25 F3 N2 O5 S
• Title of publication: Organocatalytic enantio- and diastereoselective synthesis of trifluoro-ethylamine allenoate derivatives containing axial and central chiralities.
• Authors of publication: Shi, Siyu; Gu, Mengyun; Chen, Danna; Li, Ruya; Shen, Zhiqiang; Huang, Jinqi; Yan, Wenjin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 79
• Pages of publication: 11116 - 11119
• a: 9.272 ± 0.003 Å
• b: 10.117 ± 0.003 Å
• c: 29.063 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2726.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No