Information card for entry 4513814

Structure parameters

• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: C1(=O)CCC=C(C)N1S(=O)(=O)c1ccc(cc1)C
• Title of publication: Correction to Enhanced Catalytic Performance of Indenediide Palladium Pincer Complexes for Cycloisomerization: Efficient Synthesis of Alkylidene Lactams
• Authors of publication: Espinosa-Jalapa, Noel Ángel; Ke, Diandian; Nebra, Noel; Le Goanvic, Lucas; Mallet-Ladeira, Sonia; Monot, Julien; Martin-Vaca, Blanca; Bourissou, Didier
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1565
• a: 6.4715 ± 0.0003 Å
• b: 12.2935 ± 0.0005 Å
• c: 16.0625 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1277.89 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No