Information card for entry 4128572

Structure parameters

• Formula: C36 H42 Fe O6
• Calculated formula: C36 H42 Fe O6
• SMILES: [Fe]12345678([c]9(C(=O)O[C@H]%10c%11cc(OC)cc(OC)c%11C[C@@H]([C@@H]%10c%10ccccc%10)C(O)(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.O1CCCC1
• 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: 9.2294 ± 0.0004 Å
• b: 9.5235 ± 0.0004 Å
• c: 9.8268 ± 0.0005 Å
• α: 76.3219 ± 0.0014°
• β: 66.9921 ± 0.0014°
• γ: 89.3666 ± 0.0015°
• Cell volume: 769.28 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No