Information card for entry 1554915

Structure parameters

• Formula: C20 H27 F3 N2 O3
• Calculated formula: C20 H27 F3 N2 O3
• SMILES: C(c1ccc(cc1)C1COCC2(CCN(CC2)C(=O)OC(C)(C)C)N1)(F)(F)F
• Title of publication: Bespoke SnAP reagents for the synthesis of C-substituted spirocyclic and bicyclic saturated N-heterocycles.
• Authors of publication: Geoghegan, Kimberly; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1934 - 1937
• a: 9.676 ± 0.002 Å
• b: 6.0187 ± 0.0014 Å
• c: 35.338 ± 0.008 Å
• α: 90°
• β: 90.313 ± 0.003°
• γ: 90°
• Cell volume: 2057.9 ± 0.8 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.102
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No