Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110092
Preview
| Coordinates | 4110092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H53 P |
|---|---|
| Calculated formula | C33 H53 P |
| SMILES | P(C(C)(C)C)(c1c(c(c(c(c1c1c(C(C)C)cc(cc1C(C)C)C(C)C)C)C)C)C)C(C)(C)C |
| Title of publication | Pd-Catalyzed Amidations of Aryl Chlorides Using Monodentate Biaryl Phosphine Ligands: A Kinetic, Computational, and Synthetic Investigation |
| Authors of publication | Takashi Ikawa; Timothy E. Barder; Mark R. Biscoe; Stephen L. Buchwald |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 13001 - 13007 |
| a | 11.2779 ± 0.0005 Å |
| b | 15.8314 ± 0.0007 Å |
| c | 17.6683 ± 0.0008 Å |
| α | 76.531 ± 0.001° |
| β | 83.363 ± 0.001° |
| γ | 79.656 ± 0.001° |
| Cell volume | 3009 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1657 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 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 4/11/00. |
4110092.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110092.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110092.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110092.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.