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Information card for entry 4113767
Preview
| Coordinates | 4113767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 2e |
|---|---|
| Formula | C16 H22 N2 O |
| Calculated formula | C16 H22 N2 O |
| SMILES | N1(C(C=CCC1)C(C)(C)C)NC(=O)c1ccccc1 |
| Title of publication | Complexation Promoted Additions to N-Benzoyliminopyridinium Ylides. A Novel and Highly Regioselective Approach to Polysubstituted Piperidines |
| Authors of publication | Claude Legault; André B. Charette |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 6360 - 6361 |
| a | 8.849 ± 0.003 Å |
| b | 17.062 ± 0.015 Å |
| c | 9.952 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1502.6 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1144 |
| Residual factor for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections | 0.2399 |
| Weighted residual factors for all reflections included in the refinement | 0.2242 |
| Goodness-of-fit parameter for all reflections | 0.953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113767.cif |
| 178908 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/37. |
4113767.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113767.cif |
| 67039 | 2012-09-18 | cif/ Adding structures of 4113767 via cif-deposit CGI script. |
4113767.cif |
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Users of the data should acknowledge the original authors of the
structural data.