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Information card for entry 7111591
Preview
| Coordinates | 7111591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H29 N O8 |
|---|---|
| Calculated formula | C33 H29 N O8 |
| SMILES | o1c2CC(C/C(=C\c3ccc(N(=O)=O)cc3)c2c(c1c1ccccc1)C(OC)c1ccccc1)(C(=O)OC)C(=O)OC |
| Title of publication | Rhodium-catalyzed tandem nucleophilic addition/bicyclization of diyne-enones with alcohols: a modular entry to 2,3-fused bicyclic furans |
| Authors of publication | Zhao, Wanxiang; Zhang, Junliang |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 24 |
| Pages of publication | 4384 - 4386 |
| a | 10.1741 ± 0.0004 Å |
| b | 10.9686 ± 0.0004 Å |
| c | 14.9749 ± 0.0006 Å |
| α | 80.837 ± 0.001° |
| β | 73.106 ± 0.001° |
| γ | 63.543 ± 0.001° |
| Cell volume | 1430.68 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0804 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1528 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111591.cif |
| 180229 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15. |
7111591.cif |
| 96690 | 2014-01-29 | cif/ Adding structures of 7111591 via cif-deposit CGI script. |
7111591.cif |
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Users of the data should acknowledge the original authors of the
structural data.