Information card for entry 7153132

Structure parameters

• Formula: C18 H18 O6
• Calculated formula: C18 H18 O6
• SMILES: O1C(=C[C@@H]2[C@@H](COC2=O)[C@]1(CC(=O)c1ccccc1)C)C(=O)OC
• Title of publication: Catalytic cascade hydroalkoxylation/isomerization/[4 + 2] cycloaddition using enyne alcohols as latent dienes or dienophiles.
• Authors of publication: Guo, Rui; Li, Kang-Nan; Gong, Liu-Zhu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 6707 - 6712
• a: 9.0802 ± 0.0001 Å
• b: 10.4402 ± 0.0002 Å
• c: 17.2659 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.79 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No