Information card for entry 2200290

Structure parameters

• Chemical name: N-{[2-carboxy-5-oxopyrrolidin-1-yl](p-tolyl)methyl}pyroglutamic acid
• Formula: C18 H20 N2 O6
• Calculated formula: C18 H20 N2 O6
• SMILES: O=C1N([C@H](C(=O)O)CC1)C(N1C(=O)CC[C@H]1C(=O)O)c1ccc(cc1)C
• Title of publication: 1,1'-(4-Methylbenzylidene)bis(5-oxopyrrolidine-2-carboxylic acid)
• Authors of publication: Camus, Fabrice; Norberg, Bernadette; Bourry, Anne; Rigo, Benoît; Durant, François
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o439 - o440
• a: 9.077 ± 0.001 Å
• b: 11.065 ± 0.001 Å
• c: 17.106 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.029
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes