Information card for entry 4034005

Structure parameters

• Formula: C13 H19 N O7 S2
• Calculated formula: C13 H19 N O7 S2
• SMILES: O=S1[C@@H](N2C(=O)C=C([C@]2(C1)C(=O)OC)OS(=O)(=O)C)C(C)(C)C
• Title of publication: Synthetic Access to 3-Substituted Pyroglutamic Acids from Tetramate Derivatives of Serine, Threonine, <i>allo</i>-Threonine, and Cysteine.
• Authors of publication: Bagum, Halima; Christensen, Kirsten E.; Genov, Miroslav; Pretsch, Alexander; Pretsch, Dagmar; Moloney, Mark G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10257 - 10279
• a: 9.3561 ± 0.0003 Å
• b: 8.2582 ± 0.0002 Å
• c: 10.6327 ± 0.0003 Å
• α: 90°
• β: 92.674 ± 0.003°
• γ: 90°
• Cell volume: 820.64 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9955
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No