Information card for entry 4035258

Structure parameters

• Formula: C21 H26 Cl N3 O6 S
• Calculated formula: C21 H26 Cl N3 O6 S
• SMILES: [Cl-].S(=O)(=O)(N1[C@H]([C@H]([NH2+]CC1)Cc1ccccc1)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: 5.9955 ± 0.0001 Å
• b: 13.9616 ± 0.0002 Å
• c: 27.0117 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2261.06 ± 0.06 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: 0.0189
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No