Information card for entry 1554916

Structure parameters

• Formula: C18 H23 F3 N2 O3
• Calculated formula: C18 H23 F3 N2 O3
• SMILES: C1O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N[C@@H]1c1ccc(cc1)C(F)(F)F.C1O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N[C@H]1c1ccc(cc1)C(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: 8.4082 ± 0.0007 Å
• b: 8.9935 ± 0.0007 Å
• c: 12.6932 ± 0.001 Å
• α: 109.241 ± 0.002°
• β: 90.111 ± 0.002°
• γ: 102.16 ± 0.002°
• Cell volume: 883.25 ± 0.12 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No