Information card for entry 1545968

Structure parameters

• Common name: cc185bc
• Formula: C18 H19 Br F3 N O2 S
• Calculated formula: C18 H19 Br F3 N O2 S
• SMILES: Brc1ccc2c(c1)C(=CC(=C1CCCCC1)CN2S(=O)(=O)C(F)(F)F)C
• 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: 7.1072 ± 0.0005 Å
• b: 23.128 ± 0.002 Å
• c: 10.8794 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No