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Information card for entry 4109861
Preview
| Coordinates | 4109861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 Br O2 |
|---|---|
| Calculated formula | C22 H23 Br O2 |
| SMILES | BrC/C(=C\CCCC)C1=C(C(=O)OC1c1cccc2c1cccc2)C |
| Title of publication | Palladium Acetate-Catalyzed Cyclization Reaction of 2,3-Allenoic Acids in the Presence of Simple Allenes: An Efficient Synthesis of 4-(1'-Bromoalk-2'(Z)-en-2'-yl)furan-2(5H)-one Derivatives and the Synthetic Application |
| Authors of publication | Zhenhua Gu; Xinke Wang; Wei Shu; Shengming Ma |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10948 - 10956 |
| a | 12.3128 ± 0.0018 Å |
| b | 8.821 ± 0.0013 Å |
| c | 18.775 ± 0.003 Å |
| α | 90° |
| β | 106.79 ± 0.003° |
| γ | 90° |
| Cell volume | 1952.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1407 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1974 |
| Weighted residual factors for all reflections included in the refinement | 0.2226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.834 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109861.cif |
| 178844 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109861.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109861.cif |
| 58639 | 2012-05-29 | cif/ Adding structures of 4109861 via cif-deposit CGI script. |
4109861.cif |
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Users of the data should acknowledge the original authors of the
structural data.