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Information card for entry 2241375
Preview
| Coordinates | 2241375.cif |
|---|---|
| Structure factors | 2241375.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-<i>O</i>-Benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-α-<i>D</i>-erythrofuranose |
|---|---|
| Formula | C23 H25 N3 O4 |
| Calculated formula | C23 H25 N3 O4 |
| SMILES | O1[C@H]2[C@@H]([C@@H]([C@H]1c1cn(nn1)Cc1ccccc1)OCc1ccccc1)OC(O2)(C)C |
| Title of publication | Crystal structure of 3-<i>O</i>-benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-erythrofuranose |
| Authors of publication | Semjonovs, Nikita; Rjabovs, Vitalijs; Stepanovs, Dmitrijs; Turks, Maris |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1542 - 1544 |
| a | 9.5276 ± 0.0002 Å |
| b | 10.003 ± 0.0002 Å |
| c | 21.9495 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2091.89 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1217 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241375.cif 2241375.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241375.cif 2241375.hkl |
| 170607 | 2015-11-29 | cif/ hkl/ Adding structures of 2241375 via cif-deposit CGI script. |
2241375.cif 2241375.hkl |
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