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Information card for entry 4123301
Preview
| Coordinates | 4123301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 O4 |
|---|---|
| Calculated formula | C19 H26 O4 |
| SMILES | O(C)C(=O)C[C@@H](C1CCCCC1)[C@@H](c1ccccc1)C(=O)OC |
| Title of publication | Direct enantioselective conjugate addition of carboxylic acids with chiral lithium amides as traceless auxiliaries. |
| Authors of publication | Lu, Ping; Jackson, Jeffrey J.; Eickhoff, John A.; Zakarian, Armen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 656 - 659 |
| a | 8.7984 ± 0.0006 Å |
| b | 10.1655 ± 0.0008 Å |
| c | 9.8954 ± 0.0007 Å |
| α | 90° |
| β | 90.989 ± 0.002° |
| γ | 90° |
| Cell volume | 884.91 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123301.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123301.cif |
| 130647 | 2015-02-04 | cif/ Updating files of 4123301, 4123302 Original log message: Adding full bibliography for 4123301--4123302.cif. |
4123301.cif |
| 129876 | 2015-01-17 | cif/ Adding structures of 4123301 via cif-deposit CGI script. |
4123301.cif |
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Users of the data should acknowledge the original authors of the
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