Information card for entry 4025773

Structure parameters

• Chemical name: 2S,3S,alphaS-tert-butyl-3-(benzyl(1-phenylethyl)amino)- 5-(tert-butyldimethylsilyloxy)-2-fluoropentanoate
• Formula: C30 H46 F N O3 Si
• Calculated formula: C30 H46 F N O3 Si
• SMILES: C(=O)([C@H]([C@H](CCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1)F)OC(C)(C)C
• Title of publication: Enantioselective Synthesis of α-Fluoro-β3-amino Esters: Synthesis of Enantiopure, Orthogonally Protected α-Fluoro-β3-lysine
• Authors of publication: Peter J. Duggan; Martin Johnston; Taryn L. March
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7365 - 7372
• a: 7.9184 ± 0.0001 Å
• b: 18.5725 ± 0.0002 Å
• c: 20.6359 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3034.81 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No