Information card for entry 1545967

Structure parameters

• Formula: C21 H20 F3 N O2 S
• Calculated formula: C21 H20 F3 N O2 S
• SMILES: c12N(S(=O)(=O)C(F)(F)F)CC(=C3CCCCC3)c3c(c2cccc1)cccc3
• 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: 9.0447 ± 0.0008 Å
• b: 10.6072 ± 0.0009 Å
• c: 11.4907 ± 0.0009 Å
• α: 70.444 ± 0.003°
• β: 89.544 ± 0.004°
• γ: 67.304 ± 0.003°
• Cell volume: 949.01 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No