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Information card for entry 1504691
Preview
| Coordinates | 1504691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H19 N O3 |
|---|---|
| Calculated formula | C18 H19 N O3 |
| SMILES | O[C@H]1[C@@H]([C@H](N(C)C1=O)[C@@H](O)c1ccccc1)c1ccccc1.O[C@@H]1[C@H]([C@@H](N(C)C1=O)[C@H](O)c1ccccc1)c1ccccc1 |
| Title of publication | Reversal of nucleophilicity of enamides in water: control of cyclization pathways by reaction media for the orthogonal synthesis of dihydropyridinone and pyrrolidinone Clausena alkaloids. |
| Authors of publication | Yang, Luo; Zheng, Qi-Yu; Wang, De-Xian; Huang, Zhi-Tang; Wang, Mei-Xiang |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2461 - 2464 |
| a | 14.4 ± 0.003 Å |
| b | 7.7917 ± 0.0016 Å |
| c | 13.79 ± 0.003 Å |
| α | 90° |
| β | 98.05 ± 0.03° |
| γ | 90° |
| Cell volume | 1532 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1641 |
| Weighted residual factors for all reflections included in the refinement | 0.1749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1504691.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. |
1504691.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504691.cif |
| 42292 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504691 via cif-deposit CGI script. |
1504691.cif |
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Users of the data should acknowledge the original authors of the
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