Information card for entry 1506264

Structure parameters

• Formula: C23 H26 Cl3 F3 N2 O6 S
• Calculated formula: C23 H26 Cl3 F3 N2 O6 S
• SMILES: S(=O)(=O)(N1C=CC2(C=C1)C(=O)N([C@H]2C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1)C(F)(F)F.ClC(Cl)Cl
• Title of publication: Azabicyclic amino acids by stereoselective dearomatizing cyclization of the enolates of N-nicotinoyl glycine derivatives.
• Authors of publication: Arnott, Gareth; Clayden, Jonathan; Hamilton, Stuart D.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5325 - 5328
• a: 6.4308 ± 0.0003 Å
• b: 14.8616 ± 0.0007 Å
• c: 29.0316 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No