Information card for entry 4513810

Structure parameters

• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: S(=O)(=O)(N1C(=C)CCC1=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: 7.4674 ± 0.0004 Å
• b: 8.2917 ± 0.0004 Å
• c: 10.159 ± 0.0005 Å
• α: 84.506 ± 0.002°
• β: 89.933 ± 0.002°
• γ: 69.136 ± 0.001°
• Cell volume: 584.71 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0358
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No