Information card for entry 4033674

Structure parameters

• Formula: C15 H21 N3 O6 S
• Calculated formula: C15 H21 N3 O6 S
• SMILES: S(=O)(=O)(N1C[C@@H](NC[C@@H]1C)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: 7.9889 ± 0.0002 Å
• b: 13.9286 ± 0.0003 Å
• c: 15.6096 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736.95 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0212
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No