Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030213
Preview
| Coordinates | 4030213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H26 O3 |
|---|---|
| Calculated formula | C26 H26 O3 |
| SMILES | [C@@H]1(C(=O)CCC[C@]21CCCC\2=C/c1ccc(cc1)C#Cc1ccc(cc1)OC)O.[C@H]1(C(=O)CCC[C@@]21CCCC\2=C/c1ccc(cc1)C#Cc1ccc(cc1)OC)O |
| Title of publication | Diastereoselective synthesis of 2-arylmethylene-6-hydroxyspiro[4.5]deca-7-ones via FeCl3·6H2O-catalyzed spiroannulation/hydride transfer of 6-(5-arylpent-4-yn-1-yl)-7-oxabicyclo[4.1.0]heptan-2-ols. |
| Authors of publication | Lin, Hsin-Hui; Lee, Kuan-Yi; Chen, Yin-An; Liu, Chi-Fan; Yeh, Ming-Chang P |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11802 - 11811 |
| a | 10.091 ± 0.0006 Å |
| b | 14.27 ± 0.0008 Å |
| c | 16.4485 ± 0.0009 Å |
| α | 64.623 ± 0.003° |
| β | 72.52 ± 0.004° |
| γ | 80.615 ± 0.003° |
| Cell volume | 2039.6 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030213.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030213.cif |
| 131396 | 2015-02-07 | cif/ Updating files of 4030212, 4030213, 4030214, 4030215, 4030216, 4030217, 4030218 Original log message: Adding full bibliography for 4030212--4030218.cif. |
4030213.cif |
| 127712 | 2014-11-21 | cif/ Adding structures of 4030213 via cif-deposit CGI script. |
4030213.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.