Information card for entry 4132367

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: c12ccccc1C=C[C@@]1(C(=O)C)[C@]32OCC[C@@H]3C1.c12ccccc1C=C[C@]1(C(=O)C)[C@@]32OCC[C@H]3C1
• Title of publication: Dearomative Cascade Photocatalysis: Divergent Synthesis through Catalyst Selective Energy Transfer.
• Authors of publication: James, Michael J.; Schwarz, Jonas Luca; Strieth-Kalthoff, Felix; Wibbeling, Birgit; Glorius, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8624 - 8628
• a: 10.3789 ± 0.0002 Å
• b: 8.0553 ± 0.0002 Å
• c: 29.9399 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2503.13 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No