Information card for entry 1554376

Structure parameters

• Formula: C24 H30 O4
• Calculated formula: C24 H30 O4
• SMILES: O(C(=O)C1(C(=O)OC)C[C@H]2[C@@H](C1)CC=C(/C2=C/CCCC)c1ccccc1)C.O(C(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)CC=C(/C2=C/CCCC)c1ccccc1)C
• Title of publication: Rhodium-catalyzed highly diastereoselective intramolecular [4 + 2] cycloaddition of 1,3-disubstituted allene-1,3-dienes
• Authors of publication: Han, Yulin; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2680
• a: 8.9632 ± 0.001 Å
• b: 26.894 ± 0.003 Å
• c: 9.2793 ± 0.001 Å
• α: 90°
• β: 110.151 ± 0.002°
• γ: 90°
• Cell volume: 2099.9 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0781
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No