Information card for entry 2201781

Structure parameters

• Chemical name: Benzyl (2S)-2-tert-butoxycarbonylamino-5-(2-furyl)-5-oxopentanoate
• Formula: C21 H25 N O6
• Calculated formula: C21 H25 N O6
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)CCC(=O)c1ccco1
• Title of publication: Benzyl (2<i>S</i>)-2-<i>tert</i>-butoxycarbonylamino-5-(2-furyl)-5-oxopentanoate
• Authors of publication: Clegg, William; Jackson, Richard F. W.; Wishart, Neil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o86 - o88
• a: 5.2 ± 0.002 Å
• b: 10.132 ± 0.004 Å
• c: 10.768 ± 0.004 Å
• α: 65.66 ± 0.02°
• β: 83.87 ± 0.02°
• γ: 79.63 ± 0.03°
• Cell volume: 508.1 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes