Information card for entry 1545970

Structure parameters

• Formula: C10 H8 F3 N O2 S
• Calculated formula: C10 H8 F3 N O2 S
• SMILES: S(=O)(=O)(N1c2ccccc2C(=C)C1)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: 7.4533 ± 0.0008 Å
• b: 8.8064 ± 0.001 Å
• c: 9.0773 ± 0.0009 Å
• α: 74.195 ± 0.004°
• β: 68.403 ± 0.004°
• γ: 81.369 ± 0.004°
• Cell volume: 532.21 ± 0.1 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: 0.0857
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No