Information card for entry 4033844

Structure parameters

• Formula: C22 H18 O5
• Calculated formula: C22 H18 O5
• SMILES: c12ccccc1[C@H]1[C@@]3(c4c([C@H](C[C@@H](C2=O)O1)OC3=C)cccc4)OC(=O)C.c12ccccc1[C@@H]1[C@]3(c4c([C@@H](C[C@H](C2=O)O1)OC3=C)cccc4)OC(=O)C
• 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: 16.8387 ± 0.0004 Å
• b: 6.78 ± 0.0002 Å
• c: 15.4079 ± 0.0004 Å
• α: 90°
• β: 106.205 ± 0.003°
• γ: 90°
• Cell volume: 1689.18 ± 0.08 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: 0.0557
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No