Information card for entry 1557081

Structure parameters

• Formula: C25 H25 N O3 S
• Calculated formula: C25 H25 N O3 S
• SMILES: N1(C[C@@]([C@@H](C1)C(=C)c1ccccc1)(O)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Enantioselective nickel-catalyzed arylative and alkenylative intramolecular 1,2-allylations of tethered allene‒ketones
• Authors of publication: Di Sanza, Riccardo; Nguyen, Thi Le Nhon; Iqbal, Naeem; Argent, Stephen P.; Lewis, William; Lam, Hon Wai
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2401 - 2406
• a: 5.909 ± 0.0001 Å
• b: 12.8175 ± 0.0002 Å
• c: 27.4929 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2082.27 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0243
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No