Information card for entry 4033999

Structure parameters

• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: O=C1N2[C@H](O[C@@H]([C@@]2(C(=C1)c1ccc(cc1)OC)C(=O)OC)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: 7.9339 ± 0.0002 Å
• b: 9.5184 ± 0.0002 Å
• c: 50.1703 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3788.76 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9965
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No