Information card for entry 4033846

Structure parameters

• Formula: C22 H18 O6
• Calculated formula: C22 H18 O6
• SMILES: c12c(cccc1)[C@@H]1C[C@]3(C(=O)c4c([C@@H]([C@]2(C(=C)O1)OC(=O)C)O3)cccc4)O.c12c(cccc1)[C@H]1C[C@@]3(C(=O)c4c([C@H]([C@@]2(C(=C)O1)OC(=O)C)O3)cccc4)O
• Title of publication: Construction of Complex Bisether-Bridged Medium-Sized Cyclic Compounds from <i>o</i>-(1-(Acyloxy)propargyl)benzaldehydes under Base and Acid Catalysis.
• Authors of publication: Zhao, Yun-Long; Cheng, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11114 - 11124
• a: 8.1027 ± 0.0001 Å
• b: 27.9899 ± 0.0005 Å
• c: 7.5507 ± 0.0001 Å
• α: 90°
• β: 101.48 ± 0.002°
• γ: 90°
• Cell volume: 1678.19 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0505
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No