Information card for entry 7128290

Structure parameters

• Formula: C30 H26 O4
• Calculated formula: C30 H26 O4
• SMILES: O(C(=O)c1ccc(cc1)[C@@H]1[C@H]([C@@H](c2c(oc(c2)c2ccccc2)C1)c1ccccc1)C=O)CC.O(C(=O)c1ccc(cc1)[C@H]1[C@@H]([C@H](c2c(oc(c2)c2ccccc2)C1)c1ccccc1)C=O)CC
• Title of publication: Highly enantioselective tandem cycloisomerization/Diels-Alder reaction of 2-(1-alkynyl)-2-alken-1-ones and enals: dual catalysis with platinum and amines.
• Authors of publication: Zhou, Liejin; Liu, Lu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 46
• Pages of publication: 5690 - 5693
• a: 10.6332 ± 0.0003 Å
• b: 17.0344 ± 0.0004 Å
• c: 13.7271 ± 0.0003 Å
• α: 90°
• β: 109.336 ± 0.001°
• γ: 90°
• Cell volume: 2346.14 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No