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Information card for entry 4030216
Preview
| Coordinates | 4030216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 O3 |
|---|---|
| Calculated formula | C18 H22 O3 |
| SMILES | [C@H]1(C(=O)CCC[C@@]21CCC/C2=C\c1cc(ccc1)OC)O.[C@@H]1(C(=O)CCC[C@]21CCC/C2=C\c1cc(ccc1)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 | 11.1013 ± 0.0003 Å |
| b | 8.4844 ± 0.0002 Å |
| c | 15.9687 ± 0.0005 Å |
| α | 90° |
| β | 95.724 ± 0.002° |
| γ | 90° |
| Cell volume | 1496.56 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4030216.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. |
4030216.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. |
4030216.cif |
| 127715 | 2014-11-21 | cif/ Adding structures of 4030216 via cif-deposit CGI script. |
4030216.cif |
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