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Information card for entry 1506781
Preview
| Coordinates | 1506781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O3 |
|---|---|
| Calculated formula | C19 H21 N O3 |
| SMILES | N1(C(=O)[C@H](C)[C@@](O)(c2ccccc2)CC1)c1ccc(OC)cc1.N1(C(=O)[C@@H](C)[C@](O)(c2ccccc2)CC1)c1ccc(OC)cc1 |
| Title of publication | Diastereoselective synthesis of 4-hydroxypiperidin-2-ones via Cu(I)-catalyzed reductive aldol cyclization. |
| Authors of publication | Lam, Hon Wai; Murray, Gordon J.; Firth, James D. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 25 |
| Pages of publication | 5743 - 5746 |
| a | 20.693 ± 0.002 Å |
| b | 5.8798 ± 0.0007 Å |
| c | 13.1078 ± 0.0018 Å |
| α | 90° |
| β | 98.577 ± 0.007° |
| γ | 90° |
| Cell volume | 1577 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1506781.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1506781.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. |
1506781.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506781.cif |
| 50588 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506781 via cif-deposit CGI script. |
1506781.cif |
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Users of the data should acknowledge the original authors of the
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