Information card for entry 4114967

Structure parameters

• Chemical name: (1R)-2-endo-[(3S)-3-tert-butoxycarbonylamino-5- (2:3,4:6-di-O-isopropyliden-α-D-glucopyranosylpentanoyl]-2- exo-trimethylsilyloxy-1,7,7-trimethylbicyclo[2.2.1]heptane
• Formula: C35 H61 N O9 Si
• Calculated formula: C35 H61 N O9 Si
• SMILES: [Si](O[C@@]1(C(=O)C[C@@H](NC(=O)OC(C)(C)C)CC[C@H]2O[C@H]3[C@@H](OC(OC3)(C)C)[C@@H]3OC(O[C@@H]23)(C)C)[C@@]2(CC[C@H](C1)C2(C)C)C)(C)(C)C
• Title of publication: Design and Synthesis of a Novel Class of Sugar-Peptide Hybrids: C-Linked Glyco β-Amino Acids through a Stereoselective "Acetate" Mannich Reaction as the Key Strategic Element
• Authors of publication: Claudio Palomo; Mikel Oiarbide; Aitor Landa; M. Concepción González-Rego; Jesús M. García; Alberto González; José M. Odriozola; Manuel Martín-Pastor; Anthony Linden
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8637 - 8643
• a: 10.3795 ± 0.0001 Å
• b: 12.4469 ± 0.0001 Å
• c: 29.6317 ± 0.0002 Å
• α: 90°
• β: 95.2206 ± 0.0003°
• γ: 90°
• Cell volume: 3812.32 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No