Information card for entry 7159146

Structure parameters

• Common name: 4K
• Formula: C23 H24 O5
• Calculated formula: C23 H24 O5
• SMILES: O(O)C1(c2c(C(=O)C3=C1c1c(C3)cccc1)cc(OC)cc2OC)CCCC
• 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: 9.1455 ± 0.0001 Å
• b: 9.4692 ± 0.0001 Å
• c: 11.2256 ± 0.0001 Å
• α: 102.202 ± 0.001°
• β: 91.572 ± 0.001°
• γ: 100.076 ± 0.001°
• Cell volume: 933.428 ± 0.017 ų
• Cell temperature: 103.8 ± 0.3 K
• Ambient diffraction temperature: 103.8 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No