Information card for entry 7159145

Structure parameters

• Common name: 4J
• Formula: C23 H21 F O4
• Calculated formula: C23 H21 F O4
• SMILES: FC1=C2C(=O)C3=C(c4c(cc5OCOc5c4)C3)C2(CCCC)C=CC(=C1)OC
• 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: 8.6257 ± 0.0003 Å
• b: 10.2667 ± 0.0003 Å
• c: 10.6007 ± 0.0003 Å
• α: 86.328 ± 0.002°
• β: 76.801 ± 0.003°
• γ: 87.255 ± 0.003°
• Cell volume: 911.56 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0486
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No