Information card for entry 7159144

Structure parameters

• Common name: 4B
• Formula: C22 H18 F2 O3
• Calculated formula: C22 H18 F2 O3
• SMILES: FC1=C[C@@]2(F)[C@]31C(=O)C1=C(c4c(cc5OCOc5c4)C1)[C@]3(CCCC)C=C2.FC1=C[C@]2(F)[C@@]31C(=O)C1=C(c4c(cc5OCOc5c4)C1)[C@@]3(CCCC)C=C2
• Title of publication: Carbene-controlled regioselectivity in photochemical cascades.
• Authors of publication: Di Filippo, Mara; Baumann, Marcus
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2930 - 2934
• a: 7.8043 ± 0.0001 Å
• b: 7.9255 ± 0.0001 Å
• c: 14.7343 ± 0.0001 Å
• α: 74.454 ± 0.001°
• β: 77.638 ± 0.001°
• γ: 88.287 ± 0.001°
• Cell volume: 857.296 ± 0.017 ų
• Cell temperature: 100.55 ± 0.1 K
• Ambient diffraction temperature: 100.55 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No