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Information card for entry 1540376
Preview
| Coordinates | 1540376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H27 N O8 |
|---|---|
| Calculated formula | C16 H27 N O8 |
| SMILES | [C@@]1([C@@](C)(OC[C@H]([C@H]2CC(=O)ON2C(=O)OC(C)(C)C)O1)OC)(C)OC |
| Title of publication | Organocatalyzed Multicomponent Synthesis of Isoxazolidin-5-ones. |
| Authors of publication | Berini, Christophe; Sebban, Muriel; Oulyadi, Hassan; Sanselme, Morgane; Levacher, Vincent; Brière, Jean-François |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 21 |
| Pages of publication | 5408 - 5411 |
| a | 10.248 ± 0.002 Å |
| b | 9.553 ± 0.002 Å |
| c | 11.932 ± 0.003 Å |
| α | 90° |
| β | 99.477 ± 0.004° |
| γ | 90° |
| Cell volume | 1152.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540376.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. |
1540376.cif |
| 170828 | 2015-12-06 | cif/ Updating files of 1540374, 1540375, 1540376, 1540377, 1540378, 1540379 Original log message: Adding full bibliography for 1540374--1540379.cif. |
1540376.cif |
| 169652 | 2015-10-22 | cif/ Adding structures of 1540376 via cif-deposit CGI script. |
1540376.cif |
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Users of the data should acknowledge the original authors of the
structural data.