Information card for entry 1569347

Structure parameters

• Formula: C19 H16 Cl N O3 S
• Calculated formula: C19 H14.5 Cl N O3 S
• SMILES: S(=O)(=O)(N1C(=O)C(=C\c2ccc(Cl)cc2)/[C@@H]2[C@H]1C2)c1ccc(cc1)C
• Title of publication: Palladium-catalyzed intramolecular asymmetric hydrocyclopropanylation of alkynes: synthesis of cyclopropane-fused γ-lactams.
• Authors of publication: Lin, Han-Ze; Qi, Zhuang; Wu, Qi-Min; Jiang, Yong-Yu; Peng, Jin-Bao
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 7564 - 7568
• a: 6.7397 ± 0.0002 Å
• b: 8.1678 ± 0.0002 Å
• c: 16.0806 ± 0.0005 Å
• α: 93.714 ± 0.002°
• β: 95.548 ± 0.002°
• γ: 96.111 ± 0.002°
• Cell volume: 873.54 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No