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Information card for entry 4109862
Preview
| Coordinates | 4109862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 Br2 O2 |
|---|---|
| Calculated formula | C23 H26 Br2 O2 |
| SMILES | Br[C@](C1=C(C(=O)O[C@H]1c1cccc2c1cccc2)C)([C@H](C)CCCC)CBr.Br[C@@](C1=C(C(=O)O[C@@H]1c1cccc2c1cccc2)C)([C@@H](C)CCCC)CBr |
| 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 | 7.8406 ± 0.001 Å |
| b | 11.7468 ± 0.0015 Å |
| c | 12.4428 ± 0.0016 Å |
| α | 76.331 ± 0.002° |
| β | 75.28 ± 0.002° |
| γ | 89.708 ± 0.002° |
| Cell volume | 1075.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1625 |
| Weighted residual factors for all reflections included in the refinement | 0.1837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| 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. |
4109862.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. |
4109862.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109862.cif |
| 58640 | 2012-05-29 | cif/ Adding structures of 4109862 via cif-deposit CGI script. |
4109862.cif |
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