Information card for entry 1568413

Structure parameters

• Chemical name: 1-(4-nitrobenzyl)-4-(perfluorophenyl)isochromane
• Formula: C22 H14 F5 N O3
• Calculated formula: C22 H14 F5 N O3
• Title of publication: Synthesis of functionalised isochromans: epoxides as aldehyde surrogates in hexafluoroisopropanol
• Authors of publication: Muller, Cyprien; Horký, Filip; Vayer, Marie; Golushko, Andrei; Lebœuf, David; Moran, Joseph
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2983 - 2989
• a: 41.4191 ± 0.0017 Å
• b: 6.5104 ± 0.0003 Å
• c: 14.0699 ± 0.0006 Å
• α: 90°
• β: 98.7 ± 0.003°
• γ: 90°
• Cell volume: 3750.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No