Information card for entry 4128565

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: O(c1c2C[C@@H](C(=Cc2cc(OC)c1)c1ccccc1)C(O)(C)C)C
• 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: 11.051 ± 0.0002 Å
• b: 5.95087 ± 0.00013 Å
• c: 13.0137 ± 0.0004 Å
• α: 90°
• β: 96.926 ± 0.002°
• γ: 90°
• Cell volume: 849.58 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No