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Information card for entry 4031726
Preview
| Coordinates | 4031726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 N2 O4 |
|---|---|
| Calculated formula | C17 H16 N2 O4 |
| SMILES | O=C1NC(=O)C(=CN1c1c(occ1)COCc1ccccc1)C |
| Title of publication | Methyl-α-d-2-selenonyl Pent-2-enofuranoside: A Reactive Selenosugar for the Diversity Oriented Synthesis of Enantiomerically Pure Heterocycles, Carbocycles, and Isonucleosides. |
| Authors of publication | Bhaumik, Atanu; Pathak, Tanmaya |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 11057 - 11064 |
| a | 6.6061 ± 0.0018 Å |
| b | 8.907 ± 0.002 Å |
| c | 13.587 ± 0.004 Å |
| α | 92.376 ± 0.007° |
| β | 91.617 ± 0.007° |
| γ | 100.58 ± 0.007° |
| Cell volume | 784.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1924 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1958 |
| Weighted residual factors for all reflections included in the refinement | 0.2535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031726.cif |
| 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. |
4031726.cif |
| 170813 | 2015-12-06 | cif/ Updating files of 4031726, 4031727, 4031728 Original log message: Adding full bibliography for 4031726--4031728.cif. |
4031726.cif |
| 169870 | 2015-10-30 | cif/ Adding structures of 4031726 via cif-deposit CGI script. |
4031726.cif |
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Users of the data should acknowledge the original authors of the
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