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Information card for entry 1503748
Preview
| Coordinates | 1503748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 N O5 P S |
|---|---|
| Calculated formula | C22 H28 N O5 P S |
| SMILES | [C@@H]1([C@@](CC(=C)CN1P(=O)(OCC)OCC)(c1ccsc1)C(=O)OC)c1ccccc1.[C@H]1([C@](CC(=C)CN1P(=O)(OCC)OCC)(c1ccsc1)C(=O)OC)c1ccccc1 |
| Title of publication | Stereoselective synthesis of nipecotic acid derivatives via palladium-catalyzed decarboxylative cyclization of gamma-methylidene-delta-valerolactones with imines. |
| Authors of publication | Shintani, Ryo; Murakami, Masataka; Hayashi, Tamio |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 457 - 459 |
| a | 12.596 ± 0.003 Å |
| b | 17.629 ± 0.004 Å |
| c | 20.182 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4481.5 ± 1.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1503748.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. |
1503748.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503748.cif |
| 39043 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503748 via cif-deposit CGI script. |
1503748.cif |
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Users of the data should acknowledge the original authors of the
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