Information card for entry 4107325

Structure parameters

• Common name: frowh05
• Formula: C19 H22 O7
• Calculated formula: C19 H22 O7
• SMILES: O=C1[C@@H]([C@H](C2=C1OCCC2)c1c(OC)cc(OC)cc1OC)C(=O)OC.O=C1[C@H]([C@@H](C2=C1OCCC2)c1c(OC)cc(OC)cc1OC)C(=O)OC
• Title of publication: Polarizing the Nazarov Cyclization: The Impact of Dienone Substitution Pattern on Reactivity and Selectivity
• Authors of publication: Wei He; Ildiko R. Herrick; Tulay A. Atesin; Patrick A. Caruana; Colleen A. Kellenberger; Alison J. Frontier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1003 - 1011
• a: 10.1639 ± 0.0019 Å
• b: 12.297 ± 0.002 Å
• c: 14.944 ± 0.003 Å
• α: 90°
• β: 109.881 ± 0.001°
• γ: 90°
• Cell volume: 1756.5 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1143
• 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