Information card for entry 1557263

Structure parameters

• Formula: C22 H22 O2
• Calculated formula: C22 H22 O2
• SMILES: [C@@]12(O)[C@@](C)(C(=O)CC1)CC(=C\c1ccccc1)/c1c2cc(C)cc1
• Title of publication: Catalytic enantioselective arylative cyclizations of alkynyl 1,3-diketones by 1,4-rhodium(i) migration
• Authors of publication: Groves, Alistair; Sun, Jinwei; Parke, Hal R. I.; Callingham, Michael; Argent, Stephen P.; Taylor, Laurence J.; Lam, Hon Wai
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2759 - 2764
• a: 9.5439 ± 0.0002 Å
• b: 10.5734 ± 0.0002 Å
• c: 17.3218 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.97 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No