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Information card for entry 4127279
Preview
| Coordinates | 4127279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H34 N2 O3 S |
|---|---|
| Calculated formula | C29 H34 N2 O3 S |
| SMILES | S(=O)(=O)(N[C@@]([C@H](C(=O)N(c1ccccc1)Cc1ccccc1)C)(CC=C)CC)c1ccc(cc1)C |
| Title of publication | Nickel-Catalyzed Asymmetric C-Alkylation of Nitroalkanes: Synthesis of Enantioenriched β-Nitroamides. |
| Authors of publication | Devannah, Vijayarajan; Sharma, Rajgopal; Watson, Donald A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 21 |
| Pages of publication | 8436 - 8440 |
| a | 11.443 ± 0.0004 Å |
| b | 14.658 ± 0.0004 Å |
| c | 16.1254 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2704.74 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 all reflections | 0.0744 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1775 |
| Weighted residual factors for all reflections included in the refinement | 0.1898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| 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. |
4127279.cif |
| 223212 | 2019-11-04 | cif/ Updating files of 4127279, 4127280, 4127281 Original log message: Adding full bibliography for 4127279--4127281.cif. |
4127279.cif |
| 215329 | 2019-05-21 | cif/ Adding structures of 4127279 via cif-deposit CGI script. |
4127279.cif |
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Users of the data should acknowledge the original authors of the
structural data.