Information card for entry 7126750

Structure parameters

• Formula: C14 H13 F3 O3 S
• Calculated formula: C14 H13 F3 O3 S
• Title of publication: Highly enantioselective [3+2] cycloadditions of terminal allenoates with β-trifluoromethyl α,β-enones.
• Authors of publication: Li, Maizhan; Zhou, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 62
• Pages of publication: 8842 - 8845
• a: 9.8802 ± 0.0004 Å
• b: 10.6122 ± 0.0004 Å
• c: 13.9723 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1465 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No