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Information card for entry 4126205
Preview
| Coordinates | 4126205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H17 F N2 O3 |
|---|---|
| Calculated formula | C14 H17 F N2 O3 |
| SMILES | c1cc(ccc1C(=O)NC1CCC(CC1)CN(=O)=O)F |
| Title of publication | Nickel-Catalyzed C-Alkylation of Nitroalkanes with Unactivated Alkyl Iodides. |
| Authors of publication | Rezazadeh, Sina; Devannah, Vijayarajan; Watson, Donald A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 29.0905 ± 0.001 Å |
| b | 5.2366 ± 0.0002 Å |
| c | 18.6368 ± 0.0007 Å |
| α | 90° |
| β | 106.174 ± 0.002° |
| γ | 90° |
| Cell volume | 2726.67 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.2013 |
| Weighted residual factors for all reflections included in the refinement | 0.2096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4126205.cif |
| 197716 | 2017-06-10 | cif/ Adding structures of 4126205 via cif-deposit CGI script. |
4126205.cif |
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Users of the data should acknowledge the original authors of the
structural data.