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Information card for entry 4110073
Preview
| Coordinates | 4110073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H27 N O4 |
|---|---|
| Calculated formula | C20 H27 N O4 |
| SMILES | O(N1[C@@H]([C@@H](OC(=O)C(C)(C)C)CCC1=O)CC=C)Cc1ccccc1.O(N1[C@H]([C@H](OC(=O)C(C)(C)C)CCC1=O)CC=C)Cc1ccccc1 |
| Title of publication | Multicomponent Radical Processes: Synthesis of Substituted Piperidinones |
| Authors of publication | Edouard Godineau; Yannick Landais |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12662 - 12663 |
| a | 6.1617 ± 0.0009 Å |
| b | 9.7621 ± 0.0015 Å |
| c | 16.39 ± 0.003 Å |
| α | 75.69 ± 0.012° |
| β | 80.24 ± 0.012° |
| γ | 80.226 ± 0.012° |
| Cell volume | 933 ± 0.3 Å3 |
| Cell temperature | 94 ± 1 K |
| Ambient diffraction temperature | 94 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4110073.cif |
| 178871 | 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 4/11/00. |
4110073.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110073.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110073.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110073.cif |
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Users of the data should acknowledge the original authors of the
structural data.