Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508012
Preview
| Coordinates | 1508012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H24 N2 O |
|---|---|
| Calculated formula | C21 H24 N2 O |
| SMILES | O=C1CCCC[C@@]1([C@H](C(CC=C)(C#N)C#N)c1ccccc1)CC |
| Title of publication | A palladium-catalysed enolate alkylation cascade for the formation of adjacent quaternary and tertiary stereocentres. |
| Authors of publication | Streuff, Jan; White, David E.; Virgil, Scott C.; Stoltz, Brian M. |
| Journal of publication | Nature chemistry |
| Year of publication | 2010 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 192 - 196 |
| a | 6.7294 ± 0.0002 Å |
| b | 15.7191 ± 0.0005 Å |
| c | 17.4651 ± 0.0006 Å |
| α | 90° |
| β | 98.474 ± 0.001° |
| γ | 90° |
| Cell volume | 1827.29 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.512 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1508012.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508012.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508012.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508012.cif |
| 62558 | 2012-07-09 | cif/ Adding structures of 1508012 via cif-deposit CGI script. |
1508012.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.