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Information card for entry 4027208
Preview
| Coordinates | 4027208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H27 I O2 |
|---|---|
| Calculated formula | C21 H27 I O2 |
| SMILES | Ic1ccc(C(=O)[C@]2(C(=C([C@@](C2=O)(CC)C)CC)CC)CC)cc1.Ic1ccc(C(=O)[C@@]2(C(=C([C@](C2=O)(CC)C)CC)CC)CC)cc1 |
| 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 | 12.119 ± 0.002 Å |
| b | 12.595 ± 0.003 Å |
| c | 17.064 ± 0.005 Å |
| α | 90° |
| β | 131.633 ± 0.018° |
| γ | 90° |
| Cell volume | 1946.7 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.228 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4027208.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. |
4027208.cif |
| 81276 | 2013-04-14 | cif/ Adding structures of 4027208 via cif-deposit CGI script. |
4027208.cif |
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Users of the data should acknowledge the original authors of the
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