Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117982
Preview
| Coordinates | 4117982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | RJPC115 |
|---|---|
| Chemical name | toste62 |
| Formula | C19 H18 F N O |
| Calculated formula | C19 H18 F N O |
| SMILES | [C@]1(CCCC=C1NC(=O)c1ccccc1)(c1ccccc1)F |
| Title of publication | Asymmetric Fluorination of Enamides: Access to α-Fluoroimines Using an Anionic Chiral Phase-Transfer Catalyst |
| Authors of publication | Robert J. Phipps; Kenichi Hiramatsu; F. Dean Toste |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 8376 - 8379 |
| a | 7.7437 ± 0.0008 Å |
| b | 10.4774 ± 0.0011 Å |
| c | 9.3702 ± 0.001 Å |
| α | 90° |
| β | 94.759 ± 0.004° |
| γ | 90° |
| Cell volume | 757.62 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117982.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4117982.cif |
| 178950 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79. |
4117982.cif |
| 75125 | 2013-03-07 | cif/ Adding structures of 4117982 via cif-deposit CGI script. |
4117982.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.