Information card for entry 1520533

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O=C1[C@H](C[C@@]2(C(=O)C[C@H]1C2)c1ccccc1)C.O=C1[C@@H](C[C@]2(C(=O)C[C@@H]1C2)c1ccccc1)C
• Title of publication: Rh-Catalyzed Desymmetrization of α-Quaternary Centers by Isomerization-Hydroacylation.
• Authors of publication: Park, Jung-Woo; Kou, Kevin G. M.; Kim, Daniel K.; Dong, Vy M.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4479 - 4483
• a: 7.5962 ± 0.0004 Å
• b: 8.0111 ± 0.0004 Å
• c: 10.4017 ± 0.0006 Å
• α: 111.355 ± 0.0006°
• β: 93.168 ± 0.0007°
• γ: 90.2112 ± 0.0006°
• Cell volume: 588.43 ± 0.05 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No