Information card for entry 1571053

Structure parameters

• Formula: C19 H22 O2
• Calculated formula: C19 H22 O2
• SMILES: C1(=O)[C@H]2[C@@H](c3c(cccc3)O1)[C@@]1([C@H]3C([C@@H](C[C@H]21)C3)(C)C)C.C1(=O)[C@@H]2[C@H](c3c(cccc3)O1)[C@]1([C@@H]3C([C@H](C[C@@H]21)C3)(C)C)C
• Title of publication: Synthesis of cyclobutane-fused chromanones <i>via</i> gold-mediated photocatalysis.
• Authors of publication: Voloshkin, Vladislav A.; Villa, Marco; Martynova, Ekaterina A.; Beliš, Marek; Van Hecke, Kristof; Ceroni, Paola; Nolan, Steven P.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 4571 - 4580
• a: 11.8092 ± 0.0003 Å
• b: 6.61169 ± 0.00013 Å
• c: 18.3462 ± 0.0004 Å
• α: 90°
• β: 92.755 ± 0.002°
• γ: 90°
• Cell volume: 1430.79 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1118
• 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