Information card for entry 4109793

Structure parameters

• Formula: C14 H20 O5
• Calculated formula: C14 H20 O5
• SMILES: [C@@]12([C@@H](OC)CC(=O)C[C@H]1CCCC2=O)CC(=O)OC.[C@]12([C@H](OC)CC(=O)C[C@@H]1CCCC2=O)CC(=O)OC
• Title of publication: Creating Quaternary Centers with High Exo Stereoselectivity Using Activated α-Alkynyl Dienophiles
• Authors of publication: Sun-Joon Min; Gavin O. Jones; K. N. Houk; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10078 - 10079
• a: 11.1692 ± 0.0003 Å
• b: 11.2436 ± 0.0003 Å
• c: 11.382 ± 0.0003 Å
• α: 88.696 ± 0.003°
• β: 75.996 ± 0.002°
• γ: 75.586 ± 0.002°
• Cell volume: 1342.17 ± 0.06 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No