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Information card for entry 4513752
Preview
| Coordinates | 4513752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ken4-150-3 |
|---|---|
| Chemical name | toste80 |
| Formula | C12 H15 F N2 O |
| Calculated formula | C12 H15 F N2 O |
| SMILES | [C@@H]1(C(C)(C)F)NC(=O)c2ccccc2N1C |
| 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 | 7.6084 ± 0.0002 Å |
| b | 6.4312 ± 0.0002 Å |
| c | 11.7689 ± 0.0003 Å |
| α | 90° |
| β | 103.627 ± 0.001° |
| γ | 90° |
| Cell volume | 559.66 ± 0.03 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
4513752.cif |
| 189937 | 2017-01-06 | cif/ Updating files of 4513751, 4513752 Original log message: Adding full bibliography for 4513751--4513752.cif. |
4513752.cif |
| 175760 | 2016-02-04 | cif/ Updating files of 4513751, 4513752 Original log message: Adding full bibliography for 4513751--4513752.cif. |
4513752.cif |
| 171791 | 2016-01-01 | cif/ Adding structures of 4513752 via cif-deposit CGI script. |
4513752.cif |
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Users of the data should acknowledge the original authors of the
structural data.