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Information card for entry 4114967
Preview
| Coordinates | 4114967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114967.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114967.cif |
| 68351 | 2012-10-25 | cif/ Adding structures of 4114967 via cif-deposit CGI script. |
4114967.cif |
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