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Information card for entry 4129852
Preview
| Coordinates | 4129852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 F N2 O |
|---|---|
| Calculated formula | C9 H9 F N2 O |
| SMILES | FCC(=O)N1c2ncccc2CC1 |
| Title of publication | Direct Catalytic Asymmetric Mannich-Type Reaction of α- and β-Fluorinated Amides. |
| Authors of publication | Brewitz, Lennart; Arteaga, Fernando Arteaga; Yin, Liang; Alagiri, Kaliyamoorthy; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 50 |
| Pages of publication | 15929 - 15939 |
| a | 7.0914 ± 0.0003 Å |
| b | 26.393 ± 0.0006 Å |
| c | 8.8755 ± 0.0003 Å |
| α | 90° |
| β | 107.452 ± 0.008° |
| γ | 90° |
| Cell volume | 1584.7 ± 0.12 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation wavelength | 1.54187 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. |
4129852.cif |
| 250444 | 2020-04-07 | cif/4 Fixing Z values and formulae |
4129852.cif |
| 240504 | 2019-11-25 | cif/ Adding structures of 4129852 via cif-deposit CGI script. |
4129852.cif |
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Users of the data should acknowledge the original authors of the
structural data.