Information card for entry 4128568

Structure parameters

• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: c1(cc(cc2c1C[C@H]([C@H]([C@@H]2O)c1ccccc1)C(=C)C)OC)O.c1(cc(cc2c1C[C@@H]([C@@H]([C@H]2O)c1ccccc1)C(=C)C)OC)O
• Title of publication: Enantioselective Folding of Enynes by Gold(I) Catalysts with a Remote <i>C</i>₂-Chiral Element.
• Authors of publication: Zuccarello, Giuseppe; Mayans, Joan G.; Escofet, Imma; Scharnagel, Dagmar; Kirillova, Mariia S.; Pérez-Jimeno, Alba H; Calleja, Pilar; Boothe, Jordan R.; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11858 - 11863
• a: 13.3067 ± 0.0008 Å
• b: 7.852 ± 0.0005 Å
• c: 17.2035 ± 0.0011 Å
• α: 90°
• β: 107.407 ± 0.002°
• γ: 90°
• Cell volume: 1715.18 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No