Information card for entry 4119000

Structure parameters

• Formula: C13 H20 O2
• Calculated formula: C13 H20 O2
• SMILES: C1[C@@]2(CC(=O)C[C@@H]3C[C@@H](C[C@@H]([C@H]23)O1)C)C.C1[C@]2(CC(=O)C[C@H]3C[C@H](C[C@H]([C@@H]23)O1)C)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: 15.455 ± 0.002 Å
• b: 14.2299 ± 0.0014 Å
• c: 9.9701 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2192.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No