Information card for entry 1504993

Structure parameters

• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: O=C1C=CC(C[C@H]1[C@H]1C(=O)CCCC1)(C)C
• Title of publication: Diastereoselective oxidative carbon-carbon bond formation via silyl bis-enol ethers.
• Authors of publication: Avetta, Jr, Christopher T; Konkol, Leah C.; Taylor, Carla N.; Dugan, Karen C.; Stern, Charlotte L.; Thomson, Regan J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 5621 - 5624
• a: 5.985 ± 0.003 Å
• b: 8.644 ± 0.004 Å
• c: 12.082 ± 0.006 Å
• α: 90°
• β: 100.371 ± 0.007°
• γ: 90°
• Cell volume: 614.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No