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Information card for entry 4029172
Preview
| Coordinates | 4029172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H17 N O6 |
|---|---|
| Calculated formula | C11 H17 N O6 |
| SMILES | O1C(=O)N2[C@@](OC[C@]2(C(=O)OC)C)([C@]1(OC)C)C |
| Title of publication | Influence of amino Acid stereocenters on the formation of bicyclic n,o-acetals. |
| Authors of publication | Jiménez-Osés, Gonzalo; Aydillo, Carlos; Busto, Jesús H; Zurbano, María M; Peregrina, Jesús M; Avenoza, Alberto |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 6 |
| Pages of publication | 2556 - 2563 |
| a | 5.761 ± 0.0002 Å |
| b | 15.919 ± 0.0008 Å |
| c | 6.736 ± 0.0003 Å |
| α | 90° |
| β | 97.77 ± 0.002° |
| γ | 90° |
| Cell volume | 612.08 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029172.cif |
| 178470 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91. |
4029172.cif |
| 107837 | 2014-03-22 | cif/ Adding structures of 4029172 via cif-deposit CGI script. |
4029172.cif |
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Users of the data should acknowledge the original authors of the
structural data.