Information card for entry 4517959

Structure parameters

• Formula: C20 H18 F3 N O4
• Calculated formula: C20 H18 F3 N O4
• Title of publication: Fluoral Hydrate: A Perspective Substrate for the Castagnoli-Cushman Reaction.
• Authors of publication: Adamovskyi, Mykhailo I.; Avramenko, Mykola M.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 33
• Pages of publication: 20932 - 20942
• a: 10.547 ± 0.003 Å
• b: 9.089 ± 0.002 Å
• c: 10.569 ± 0.003 Å
• α: 90°
• β: 117.789 ± 0.008°
• γ: 90°
• Cell volume: 896.3 ± 0.4 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: 0.0816
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No