Information card for entry 4132368

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: c12ccccc1[C@@H]1C=C(C(=O)C)C[C@H]3[C@]21OCC3.c12ccccc1[C@H]1C=C(C(=O)C)C[C@@H]3[C@@]21OCC3
• 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: 10.1733 ± 0.0002 Å
• b: 9.2676 ± 0.0002 Å
• c: 26.9341 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.4 ± 0.11 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: 0.0621
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No