Information card for entry 1504769

Structure parameters

• Formula: C15 H13 F3 N2 O4 S
• Calculated formula: C15 H13 F3 N2 O4 S
• SMILES: S(=O)(=O)(N1C=CC2(C(=O)N(c3cc(OC)ccc23)C)C=C1)C(F)(F)F
• Title of publication: Electrophile-induced dearomatizing spirocyclization of N-arylisonicotinamides: a route to spirocyclic piperidines.
• Authors of publication: Arnott, Gareth; Brice, Heloise; Clayden, Jonathan; Blaney, Emma
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 3089 - 3092
• a: 6.1899 ± 0.0006 Å
• b: 23.581 ± 0.002 Å
• c: 10.79 ± 0.001 Å
• α: 90°
• β: 93.418 ± 0.002°
• γ: 90°
• Cell volume: 1572.2 ± 0.2 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: 0.0379
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No