Information card for entry 7130932

Structure parameters

• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: O1CC[C@@H]2[C@H]3C(=O)CCC[C@]3([C@H]12)c1ccc(OC)cc1.O1CC[C@H]2[C@@H]3C(=O)CCC[C@@]3([C@@H]12)c1ccc(OC)cc1
• Title of publication: From energy transfer to electron transfer photocatalysis (PenT→ PET): oxidative cyclobutane cleavage alters the product composition
• Authors of publication: Lefarth, Jens; Haseloer, Alexander; Kletsch, Lukas; Klein, Axel; Neudörfl, Jörg-Martin; Griesbeck, Axel
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.5051 ± 0.0004 Å
• b: 20.1564 ± 0.0008 Å
• c: 13.1906 ± 0.0005 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 2793.04 ± 0.19 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No