Information card for entry 4033586

Structure parameters

• Formula: C17 H20 F3 N3 O7 S
• Calculated formula: C17 H20 F3 N3 O7 S
• SMILES: S(=O)(=O)(N1C[C@@H](N(C[C@H]1C)C(=O)C(F)(F)F)CC(=O)OCC)c1c(N(=O)=O)cccc1
• Title of publication: Synthesis of Enantiomerically Pure 5-Substituted Piperazine-2-Acetic Acid Esters as Intermediates for Library Production.
• Authors of publication: Jain, Prashi; Raji, Idris O.; Chamakuri, Srinivas; MacKenzie, Kevin R.; Ebright, Brandon T.; Santini, Conrad; Young, Damian W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6040 - 6064
• a: 6.8925 ± 0.0001 Å
• b: 8.5995 ± 0.0002 Å
• c: 33.9536 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012.5 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0203
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No