Information card for entry 1505935

Structure parameters

• Formula: C22 H22 O3
• Calculated formula: C22 H22 O3
• SMILES: O=C1O[C@]2(OCC[C@H]2c2ccccc2)C(=C1c1ccccc1)CCC.O=C1O[C@@]2(OCC[C@@H]2c2ccccc2)C(=C1c1ccccc1)CCC
• Title of publication: A stereoselective synthetic route to 1,6-Dioxaspiro[4.4]non-3-en-2-ones from cyclopropyl alkyl ketones and alpha-ketoesters.
• Authors of publication: Yang, Yong-Hua; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1709 - 1712
• a: 15.4115 ± 0.0017 Å
• b: 15.2733 ± 0.0017 Å
• c: 15.5755 ± 0.0018 Å
• α: 90°
• β: 101.178 ± 0.002°
• γ: 90°
• Cell volume: 3596.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No