Information card for entry 2010621

Structure parameters

• Chemical name: methyl N-[naphtyl-(3,4,5-trimethoxyphenyl)-methyl]pyroglutamate
• Formula: C28 H30 N O8
• Calculated formula: C28 H30 N O8
• SMILES: CC(=O)OOC(=O)C.COC(=O)[C@H]1CCC(=O)N1[C@@H](c1cccc2c1cccc2)c1cc(OC)c(c(c1)OC)OC.COC(=O)[C@@H]1CCC(=O)N1[C@H](c1cccc2c1cccc2)c1cc(OC)c(c(c1)OC)OC
• Title of publication: Structural analysis of pyrrolidinones
• Authors of publication: Camus, Fabrice; Norberg, Bernadette; Legrand, Anne; Rigo, Benoit; Durant, François; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 193 - 196
• a: 9.19 ± 0.001 Å
• b: 11.333 ± 0.001 Å
• c: 14.756 ± 0.001 Å
• α: 89.292 ± 0.007°
• β: 73.923 ± 0.005°
• γ: 66.722 ± 0.007°
• Cell volume: 1348.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes