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Information card for entry 4511667
Preview
| Coordinates | 4511667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H12 I N O |
|---|---|
| Calculated formula | C19 H12 I N O |
| SMILES | Ic1c(c2n(=O)ccc3ccccc23)c2c(cc1)cccc2 |
| Title of publication | Pd(II)-Catalyzed Intermolecular Direct C‒H Bond Iodination: An Efficient Approach toward the Synthesis of Axially Chiral Compounds via Kinetic Resolution |
| Authors of publication | Gao, De-Wei; Gu, Qing; You, Shu-Li |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 2741 |
| a | 8.2619 ± 0.0019 Å |
| b | 7.6594 ± 0.0017 Å |
| c | 12.583 ± 0.003 Å |
| α | 90° |
| β | 99.974 ± 0.004° |
| γ | 90° |
| Cell volume | 784.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0266 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511667.cif |
| 121126 | 2014-08-05 | cif/ Updating files of 4511667 Original log message: Adding full bibliography for 4511667.cif. |
4511667.cif |
| 120612 | 2014-07-21 | cif/ Adding structures of 4511667 via cif-deposit CGI script. |
4511667.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.