Information card for entry 1507302

Structure parameters

• Chemical name: ethyl 1-benzyl-3-[(benzyloxy)methyl]-4-[(4-methylphenyl)sulfonyl]-5-oxo-2-pyrrolidinecarboxylate
• Formula: C29 H31 N O6 S
• Calculated formula: C29 H31 N O6 S
• SMILES: S(=O)(=O)([C@@H]1C(=O)N([C@@H]([C@H]1COCc1ccccc1)C(=O)OCC)Cc1ccccc1)c1ccc(cc1)C.S(=O)(=O)([C@H]1C(=O)N([C@H]([C@@H]1COCc1ccccc1)C(=O)OCC)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: A facile route to polysubstitutedN-benzyl pyroglutamates.
• Authors of publication: Sun, Pei-Pei; Chang, Meng-Yang; Chiang, Michael Y.; Chang, Nein-Chen
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1761 - 1763
• a: 11.999 ± 0.004 Å
• b: 13.807 ± 0.007 Å
• c: 8.733 ± 0.002 Å
• α: 99.86 ± 0.03°
• β: 95.91 ± 0.02°
• γ: 69.86 ± 0.03°
• Cell volume: 1336.8 ± 0.9 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections: 1.76
• Goodness-of-fit parameter for all reflections included in the refinement: 2.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No