Information card for entry 4118195

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O=C1OCC[C@@H]([C@]21[C@H](c1ccccc1)C2)CC.O=C1OCC[C@H]([C@@]21[C@@H](c1ccccc1)C2)CC
• Title of publication: Rh-Catalyzed Intermolecular Reactions of Cyclic α-Diazocarbonyl Compounds with Selectivity over Tertiary C-H Bond Migration
• Authors of publication: Andrew DeAngelis; Olga Dmitrenko; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11035 - 11043
• a: 9.387 ± 0.006 Å
• b: 14.868 ± 0.009 Å
• c: 10.007 ± 0.006 Å
• α: 90°
• β: 117.318 ± 0.009°
• γ: 90°
• Cell volume: 1240.9 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No