Information card for entry 4035259

Structure parameters

• Formula: C17 H25 N3 O6 S
• Calculated formula: C17 H25 N3 O6 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@H](NCC1)C(C)C)CC(=O)OCC)c1c(N(=O)=O)cccc1
• Title of publication: Synthesis of Enantiomerically Pure 3-Substituted Piperazine-2-acetic Acid Esters as Intermediates for Library Production.
• Authors of publication: Reddy Guduru, Shiva Krishna; Chamakuri, Srinivas; Raji, Idris O.; MacKenzie, Kevin R.; Santini, Conrad; Young, Damian W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11777 - 11793
• a: 7.4329 ± 0.0002 Å
• b: 14.0813 ± 0.0004 Å
• c: 18.3821 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1923.96 ± 0.09 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: 0.0211
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No