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Information card for entry 4108780
Preview
| Coordinates | 4108780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H24 Cl N O3 |
|---|---|
| Calculated formula | C23 H24 Cl N O3 |
| SMILES | Clc1ccc(N2C(=O)[C@@](C(=O)OC(C)(C)C)(c3ccccc3)CC(=C)C2)cc1 |
| Title of publication | Palladium-Catalyzed Asymmetric Decarboxylative Lactamization of γ-Methylidene-δ-valerolactones with Isocyanates: Conversion of Racemic Lactones to Enantioenriched Lactams |
| Authors of publication | Ryo Shintani; Soyoung Park; Fumitaka Shirozu; Masataka Murakami; Tamio Hayashi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 16174 - 16175 |
| a | 8.561 ± 0.0019 Å |
| b | 11.733 ± 0.004 Å |
| c | 20.575 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2066.7 ± 1 Å3 |
| Cell temperature | 123.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for all reflections included in the refinement | 0.0519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.837 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108780.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4108780.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108780.cif |
| 57150 | 2012-05-17 | cif/ Adding structures of 4108780 via cif-deposit CGI script. |
4108780.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.