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Information card for entry 4109934
Preview
| Coordinates | 4109934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 Br O3 |
|---|---|
| Calculated formula | C20 H21 Br O3 |
| SMILES | Brc1ccc(c2c3C(C(=O)OCc3ccc2COC)CCC)cc1 |
| 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 | 15.432 ± 0.002 Å |
| b | 14.14 ± 0.002 Å |
| c | 8.4535 ± 0.0012 Å |
| α | 90° |
| β | 102.317 ± 0.003° |
| γ | 90° |
| Cell volume | 1802.2 ± 0.4 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 | 0.1034 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| 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. |
4109934.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. |
4109934.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109934.cif |
| 58713 | 2012-05-30 | cif/ Adding structures of 4109934 via cif-deposit CGI script. |
4109934.cif |
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Users of the data should acknowledge the original authors of the
structural data.