Information card for entry 1571962

Structure parameters

• Formula: C21 H25 N O6 S
• Calculated formula: C21 H25 N O6 S
• SMILES: S(=O)(=O)([C@]1(C#N)C[C@@H](C(=O)OCC)CC(=CC1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)([C@@]1(C#N)C[C@H](C(=O)OCC)CC(=CC1)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Enantioselective phosphine-catalyzed [6 + 1] annulations of α-allyl allenoates with 1,1-bisnucleophiles.
• Authors of publication: Lai, Jingxiong; Cai, Wei; Huang, You
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11515 - 11520
• a: 7.0682 ± 0.0006 Å
• b: 8.2714 ± 0.0007 Å
• c: 18.0737 ± 0.0016 Å
• α: 93.27 ± 0.004°
• β: 99.19 ± 0.004°
• γ: 90.759 ± 0.004°
• Cell volume: 1041.13 ± 0.16 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No