Information card for entry 1555514

Structure parameters

• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O=C1OC(Oc2c(c(O)cc(c12)C)C/C=C(CCC=C(C)C)\C)(C)C
• Title of publication: Sequential Ketene Generation from Dioxane-4,6-dione-keto-dioxinones for the Synthesis of Terpenoid Resorcylates.
• Authors of publication: Elliott, Daniel C.; Ma, Tsz-Kan; Selmani, Aymane; Cookson, Rosa; Parsons, Philip J.; Barrett, Anthony G. M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1800 - 1803
• a: 15.5552 ± 0.001 Å
• b: 15.6415 ± 0.001 Å
• c: 8.1031 ± 0.0007 Å
• α: 90°
• β: 94.596 ± 0.007°
• γ: 90°
• Cell volume: 1965.2 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No