Information card for entry 4118999

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: C1[C@@]2(CC(=O)C[C@@H]3CCC[C@@H]([C@H]23)O1)C
• Title of publication: Highly Enantioselective Rh-Catalyzed Carboacylation of Olefins: Efficient Syntheses of Chiral Poly-Fused Rings
• Authors of publication: Tao Xu; Haye Min Ko; Nikolas A. Savage; Guangbin Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20005 - 20008
• a: 7.803 ± 0.002 Å
• b: 8.447 ± 0.002 Å
• c: 15.916 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.1 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No