Information card for entry 1545969

Structure parameters

• Formula: C21 H20 F3 N O2 S
• Calculated formula: C21 H20 F3 N O2 S
• SMILES: S(=O)(=O)(N1c2ccccc2C(=C/C(=C\c2ccccc2)C1(C)C)C)C(F)(F)F
• Title of publication: Palladium-Catalyzed Formal (5 + 2) Annulation between ortho-Alkenylanilides and Allenes.
• Authors of publication: Cendón, Borja; Casanova, Noelia; Comanescu, Cezar; García-Fandiño, Rebeca; Seoane, Andrés; Gulías, Moisés; Mascareñas, José L
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1674 - 1677
• a: 23.234 ± 0.006 Å
• b: 33.003 ± 0.008 Å
• c: 7.7417 ± 0.0017 Å
• α: 90°
• β: 95.771 ± 0.007°
• γ: 90°
• Cell volume: 5906 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1373
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No