Information card for entry 1544343

Structure parameters

• Formula: C28 H26.5 Cl2 O9.25
• Calculated formula: C28 H26.5 Cl2 O9.25
• SMILES: ClCCl.O=C1Oc2c3c4c1c(c(cc4c1cc(OC)c(OC)cc1c3c(OC)c(OC)c2OC)C)C(=O)OC.O
• Title of publication: Single-Flask Multicomponent Synthesis of Highly Substituted α-Pyrones via a Sequential Enolate Arylation and Alkenylation Strategy.
• Authors of publication: Grigalunas, Michael; Wiest, Olaf; Helquist, Paul
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5724 - 5727
• a: 27.9493 ± 0.0007 Å
• b: 14.6228 ± 0.0004 Å
• c: 26.5088 ± 0.0007 Å
• α: 90°
• β: 105.098 ± 0.001°
• γ: 90°
• Cell volume: 10460.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No