Information card for entry 1511922

Structure parameters

• Formula: C19 H19 F3 N2 O4 S
• Calculated formula: C19 H19 F3 N2 O4 S
• SMILES: O=C1N(Cc2ccccc2)[C@]2([C@@H]([C@@]31C=CN(C=C3)S(=O)(=O)C(F)(F)F)CCC2)O
• Title of publication: Spirocyclic dihydropyridines by electrophile-induced dearomatizing cyclization of N-alkenyl pyridinecarboxamides.
• Authors of publication: Senczyszyn, Jemma; Brice, Heloise; Clayden, Jonathan
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1922 - 1925
• a: 23.483 ± 0.0008 Å
• b: 6.302 ± 0.0002 Å
• c: 13.176 ± 0.0006 Å
• α: 90°
• β: 105.776 ± 0.0014°
• γ: 90°
• Cell volume: 1876.47 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No