Information card for entry 4021863

Structure parameters

• Formula: C20 H26 F3 N O8
• Calculated formula: C20 H26 F3 N O8
• SMILES: [C@@]12(C([C@](C(=O)O1)(CC2)C)(C)C)C(=O)OC[C@H]1[NH2+][C@H](C=C1)COC(=O)C.C(C(=O)[O-])(F)(F)F
• Title of publication: An Enzymatic Approach to the Desymmetrization of Disubstituted Pyrrolines
• Authors of publication: Timothy J. Donohoe; Caroline L. Rigby; Rhian E. Thomas; William F. Nieuwenhuys; Farrah L. Bhatti; Andrew R. Cowley; Gurdip Bhalay; Ian D. Linney
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6298 - 6301
• a: 7.4421 ± 0.0003 Å
• b: 6.2276 ± 0.0003 Å
• c: 23.7398 ± 0.001 Å
• α: 90°
• β: 98.6773 ± 0.0013°
• γ: 90°
• Cell volume: 1087.66 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections: 0.1633
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No