Information card for entry 2242080

Structure parameters

• Chemical name: Methyl (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate
• Formula: C22 H25 N O5
• Calculated formula: C22 H25 N O5
• SMILES: O(c1ccc(cc1)C(=O)[C@H](C(=O)N[C@@H](c1ccccc1)C)CCC(=O)OC)C
• Title of publication: Crystal structure of methyl (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate
• Authors of publication: Manchado, Alejandro; Salgado, Mateo M.; Vicente, Álvaro; Díez, David; Sanz, Francisca; Garrido, Narciso M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 503 - 506
• a: 23.739 ± 0.003 Å
• b: 4.7791 ± 0.0005 Å
• c: 18.0722 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1043
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes