Information card for entry 4034006

Structure parameters

• Formula: C19 H23 N O5 S
• Calculated formula: C19 H23 N O5 S
• SMILES: O=S1[C@@H](N2C(=O)C=C([C@]2(C1)C(=O)OC)c1ccc(cc1)OC)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: 6.8792 ± 0.0001 Å
• b: 9.6131 ± 0.0001 Å
• c: 27.6203 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.54 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0224
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for all reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9954
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No