Information card for entry 4037442

Structure parameters

• Formula: C20 H27 N O5
• Calculated formula: C20 H27 N O5
• SMILES: OC(=O)[C@@H]1N([C@@H]([C@](C1)(C)C(=O)OC)c1c(cccc1)C)C(=O)C(C)(C)C.OC(=O)[C@H]1N([C@H]([C@@](C1)(C)C(=O)OC)c1c(cccc1)C)C(=O)C(C)(C)C
• Title of publication: Diastereoselective Trifluoroacetylation of Highly Substituted Pyrrolidines by a Dakin-West Process.
• Authors of publication: Baumann, Marcus; Baxendale, Ian R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11898 - 11908
• a: 9.7331 ± 0.0007 Å
• b: 10.0362 ± 0.0007 Å
• c: 10.1379 ± 0.0007 Å
• α: 84.043 ± 0.003°
• β: 81.838 ± 0.003°
• γ: 75.748 ± 0.003°
• Cell volume: 947.65 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No