Information card for entry 1562173

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O(c1c2c(cc(OC)c1)C[C@@]1(CCCC([C@@]1([C@H]2O)C=O)(C)C)C)C
• Title of publication: Construction of polycyclic structures with vicinal all-carbon quaternary stereocenters <i>via</i> an enantioselective photoenolization/Diels-Alder reaction.
• Authors of publication: Hou, Min; Xu, Mengmeng; Yang, Baochao; He, Haibing; Gao, Shuanhu
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7575 - 7582
• a: 8.7363 ± 0.0001 Å
• b: 7.5297 ± 0.0001 Å
• c: 13.3695 ± 0.0002 Å
• α: 90°
• β: 90.32 ± 0.001°
• γ: 90°
• Cell volume: 879.45 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No