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Information card for entry 2241071
Preview
| Coordinates | 2241071.cif |
|---|---|
| Structure factors | 2241071.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-<i>C</i>-(<i>N</i>-Benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-\ <i>O</i>-isopropylidene-α-<i>D</i>-allofuranose |
|---|---|
| Formula | C21 H29 N O7 |
| Calculated formula | C21 H29 N O7 |
| SMILES | O1[C@H]2[C@@H]([C@@H]([C@H]1[C@H]1COC(O1)(C)C)CNC(=O)OCc1ccccc1)OC(O2)(C)C |
| Title of publication | Crystal structure of 3-<i>C</i>-(<i>N</i>-benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-<i>O</i>-isopropylidene-α-<small>D</small>-allofuranose |
| Authors of publication | Rjabovs, Vitalijs; Stepanovs, Dmitrijs; Turks, Maris |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1212 - 1215 |
| a | 9.3235 ± 0.0003 Å |
| b | 5.4118 ± 0.0001 Å |
| c | 20.4381 ± 0.0007 Å |
| α | 90° |
| β | 96.748 ± 0.001° |
| γ | 90° |
| Cell volume | 1024.1 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241071.cif 2241071.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241071.cif 2241071.hkl |
| 158325 | 2015-09-26 | cif/ hkl/ Adding structures of 2241071 via cif-deposit CGI script. |
2241071.cif 2241071.hkl |
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Users of the data should acknowledge the original authors of the
structural data.