Information card for entry 4128103

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: [C@@H]1([C@H](C1)[C@H](O)c1ccccc1)C(=O)c1ccccc1.[C@H]1([C@@H](C1)[C@@H](O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Rh(III)-Catalyzed C-H Activation-Initiated Directed Cyclopropanation of Allylic Alcohols.
• Authors of publication: Phipps, Erik J. T.; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 6807 - 6811
• a: 20.049 ± 0.0006 Å
• b: 5.46156 ± 0.00014 Å
• c: 25.6163 ± 0.0008 Å
• α: 90°
• β: 107.386 ± 0.003°
• γ: 90°
• Cell volume: 2676.81 ± 0.14 ų
• Cell temperature: 100.2 ± 0.4 K
• Ambient diffraction temperature: 100.2 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No