Information card for entry 1542535

Structure parameters

• Formula: C11 H10 F N O3 S
• Calculated formula: C11 H10 F N O3 S
• SMILES: S(=O)(=O)(N1C(=C)CCC1=O)c1ccc(F)cc1
• Title of publication: Opening the Way to Catalytic Aminopalladation/Proxicyclic Dehydropalladation: Access to Methylidene γ-Lactams.
• Authors of publication: Lorion, Mélanie M; Duarte, Filipe J. S.; Calhorda, Maria José; Oble, Julie; Poli, Giovanni
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1020
• a: 5.1196 ± 0.0002 Å
• b: 11.2852 ± 0.0005 Å
• c: 18.9656 ± 0.0007 Å
• α: 90°
• β: 97.224 ± 0.003°
• γ: 90°
• Cell volume: 1087.05 ± 0.08 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No