Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540583
Preview
| Coordinates | 1540583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cp*Rhodium(III) Enolate of 1-phenyl-3-(2-(pyridin-2-yl)phenyl)propan-1-one |
|---|---|
| Formula | C54 H31 B F20 N O Rh |
| Calculated formula | C54 H31 B F20 N O Rh |
| SMILES | [Rh]1234567(O[C]2(=[CH]3Cc2ccccc2c2[n]1cccc2)c1ccccc1)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Rh(III)-Catalyzed Diastereoselective C-H Bond Addition/Cyclization Cascade of Enone Tethered Aldehydes. |
| Authors of publication | Boerth, Jeffrey A.; Ellman, Jonathan A. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 1474 - 1479 |
| a | 11.854 ± 0.0008 Å |
| b | 13.0781 ± 0.0009 Å |
| c | 16.154 ± 0.0011 Å |
| α | 79.702 ± 0.002° |
| β | 80.128 ± 0.002° |
| γ | 73.163 ± 0.002° |
| Cell volume | 2339.2 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177712 (current) | 2016-03-05 | cif/ Updating files of 1540582, 1540583 Original log message: Adding full bibliography for 1540582--1540583.cif. |
1540583.cif |
| 175914 | 2016-02-04 | cif/ Updating files of 1540582, 1540583 Original log message: Adding full bibliography for 1540582--1540583.cif. |
1540583.cif |
| 170641 | 2015-12-02 | cif/ Adding structures of 1540582, 1540583 via cif-deposit CGI script. |
1540583.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.