Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027209
Preview
| Coordinates | 4027209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H62 Li2 O5 |
|---|---|
| Calculated formula | C52 H62 Li2 O5 |
| SMILES | [Li]1([O]([Li]([O]1C1=C(C(=C([C@]1(C)c1ccccc1)c1ccccc1)C)C)([O]1CCCC1)[O]1CCCC1)C1=C(C(=C([C@@]1(C)c1ccccc1)c1ccccc1)C)C)[O]1CCCC1 |
| Title of publication | Carbonylation of 1-Lithiobutadiene with Carbon Monoxide Followed by Intramolecular Acyllithiation of C=C Double Bond and Intermolecular Acylation with Acid Chloride: Scope, Applications, and Mechanistic Aspects |
| Authors of publication | Heng Li; Lantao Liu; Fei Zhao; Congyang Wang; Chao Wang; Qiuling Song; Wen-Xiong Zhang; Zhenfeng Xi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 4793 - 4800 |
| a | 10.696 ± 0.002 Å |
| b | 10.81 ± 0.002 Å |
| c | 21.42 ± 0.004 Å |
| α | 87.582 ± 0.009° |
| β | 87.472 ± 0.009° |
| γ | 66.488 ± 0.005° |
| Cell volume | 2268 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1783 |
| Weighted residual factors for all reflections included in the refinement | 0.1866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027209.cif |
| 178451 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027209.cif |
| 81277 | 2013-04-14 | cif/ Adding structures of 4027209 via cif-deposit CGI script. |
4027209.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.