Information card for entry 2006617

Structure parameters

• Chemical name: (S,S)-2-methyl-4-phenyl-N-[(methoxycarbonyl)phenylmethyl]butanamide
• Formula: C20 H23 N O3
• Calculated formula: C20 H23 N O3
• SMILES: O(C)C(=O)[C@@H](NC(=O)[C@@H](C)CCc1ccccc1)c1ccccc1
• Title of publication: Conformation of (<i>S</i>,<i>S</i>)-Methyl (2-Methyl-4-phenylbutanamido)(phenyl)acetate
• Authors of publication: Yoshinobu Inouye; Tetsuya Yabuuti; Takenori Kusumi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: IUC9700017
• a: 22.874 ± 0.006 Å
• b: 5.101 ± 0.001 Å
• c: 18.261 ± 0.004 Å
• α: 90°
• β: 122.87 ± 0.01°
• γ: 90°
• Cell volume: 1789.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.1107
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No