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Information card for entry 1507690
Preview
| Coordinates | 1507690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1S,2R,3S,5S,6S,8R-3-methyl-3-methoxycarbonyl-5-phenyl-9, 11-dioxa-4-azatricyclo[6.2.1.0^2,6^]undecan-7-one |
|---|---|
| Formula | C17 H19 N O5 |
| Calculated formula | C17 H19 N O5 |
| SMILES | c1(ccccc1)[C@@H]1[C@@H]2[C@H]([C@@](C)(C(=O)OC)N1)[C@H]1CO[C@@H](C2=O)O1 |
| Title of publication | 1,3-Dipolar cycloaddition reactions of azomethine ylides with a cellulose-derived chiral enone. A novel route for organocatalysts development. |
| Authors of publication | Sarotti, Ariel M.; Spanevello, Rolando A.; Suárez, Alejandra G; Echeverría, Gustavo A; Piro, Oscar E. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2556 - 2559 |
| a | 15.9699 ± 0.0004 Å |
| b | 13.9567 ± 0.0004 Å |
| c | 6.9126 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1540.73 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507690.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507690.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507690.cif |
| 113497 | 2014-05-13 | cif/ Updating files of 1507690 Original log message: Adding full bibliography for 1507690.cif. |
1507690.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507690.cif |
| 59790 | 2012-06-13 | cif/ Adding structures of 1507690 via cif-deposit CGI script. |
1507690.cif |
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Users of the data should acknowledge the original authors of the
structural data.