Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513751
Preview
| Coordinates | 4513751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ken4-153-9 |
|---|---|
| Chemical name | toste82 |
| Formula | C22 H19 F N2 O |
| Calculated formula | C22 H19 F N2 O |
| SMILES | [C@H]1([C@@](C)(c2ccccc2)F)NC(=O)c2ccccc2N1c1ccccc1.[C@@H]1([C@](C)(c2ccccc2)F)NC(=O)c2ccccc2N1c1ccccc1 |
| Title of publication | Enantioselective Synthesis of Fluoro-Dihydroquinazolones and -Benzooxazinones by Fluorination-Initiated Asymmetric Cyclization Reactions. |
| Authors of publication | Hiramatsu, Kenichi; Honjo, Takashi; Rauniyar, Vivek; Toste, F. Dean |
| Journal of publication | ACS catalysis |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 151 - 154 |
| a | 13.5231 ± 0.0009 Å |
| b | 13.1489 ± 0.0009 Å |
| c | 19.3467 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3440.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 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. |
4513751.cif |
| 189937 | 2017-01-06 | cif/ Updating files of 4513751, 4513752 Original log message: Adding full bibliography for 4513751--4513752.cif. |
4513751.cif |
| 175760 | 2016-02-04 | cif/ Updating files of 4513751, 4513752 Original log message: Adding full bibliography for 4513751--4513752.cif. |
4513751.cif |
| 171790 | 2016-01-01 | cif/ Adding structures of 4513751 via cif-deposit CGI script. |
4513751.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.