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Information card for entry 4109930
Preview
| Coordinates | 4109930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H32 O4 |
|---|---|
| Calculated formula | C40 H32 O4 |
| SMILES | O=C1OC[C@@]23C(=C1Cc1ccccc1)[C@@H]([C@@]1(C(=C(C(=O)OC1)Cc1ccccc1)[C@@H]2c1ccccc1)C=C3)c1ccccc1.O=C1OC[C@]23C(=C1Cc1ccccc1)[C@H]([C@]1(C(=C(C(=O)OC1)Cc1ccccc1)[C@H]2c1ccccc1)C=C3)c1ccccc1 |
| Title of publication | trans-RhCl(CO)(PPh3)2-Catalyzed Monomeric and Dimeric Cycloisomerization of Propargylic 2,3-Dienoates. Establishment of α,β-Unsaturated δ-Lactone Rings by Cyclometallation |
| Authors of publication | Xuefeng Jiang; Shengming Ma |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11600 - 11607 |
| a | 11.4483 ± 0.0013 Å |
| b | 30.37 ± 0.003 Å |
| c | 8.4474 ± 0.001 Å |
| α | 90° |
| β | 98.854 ± 0.003° |
| γ | 90° |
| Cell volume | 2902 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2057 |
| Residual factor for significantly intense reflections | 0.0854 |
| Weighted residual factors for significantly intense reflections | 0.1591 |
| Weighted residual factors for all reflections included in the refinement | 0.2011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| 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. |
4109930.cif |
| 178845 | 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 4/10/99. |
4109930.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109930.cif |
| 58709 | 2012-05-30 | cif/ Adding structures of 4109930 via cif-deposit CGI script. |
4109930.cif |
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