Information card for entry 2203416

Structure parameters

• Chemical name: (1'S,2R,3S,4S)-Ethyl 2-hydroxy-4-methyl-3-(1'-phenylethylcarbamoyl)hexanoate
• Formula: C18 H27 N O4
• Calculated formula: C18 H27 N O4
• SMILES: CCOC(=O)[C@@H]([C@@H](C(=O)N[C@H](c1ccccc1)C)[C@H](CC)C)O
• Title of publication: (1'<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>)-Ethyl 2-hydroxy-4-methyl-3-(1'-phenylethylcarbamoyl)hexanoate
• Authors of publication: Larionov, Oleg I.; Meijere, Armin de; Yufit, Dmitry S.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o681 - o683
• a: 5.0473 ± 0.00001 Å
• b: 25.1504 ± 0.0005 Å
• c: 41.4912 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5266.96 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes