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Information card for entry 1501927
Preview
| Coordinates | 1501927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H25 N O8 |
|---|---|
| Calculated formula | C33 H25 N O8 |
| SMILES | o1c2c3c(C(C(=O)C(=C3CC(C2)(C(=O)OC)C(=O)OC)c2ccc(N(=O)=O)cc2)c2ccccc2)c1c1ccccc1 |
| Title of publication | Rhodium-catalyzed tandem heterocyclization and carbonylative [(3+2)+1] cyclization of diyne-enones. |
| Authors of publication | Zhao, Wanxiang; Zhang, Junliang |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 688 - 691 |
| a | 11.4787 ± 0.0009 Å |
| b | 9.9688 ± 0.0008 Å |
| c | 24.0837 ± 0.0018 Å |
| α | 90° |
| β | 90.213 ± 0.001° |
| γ | 90° |
| Cell volume | 2755.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501927.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501927.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501927.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501927.cif |
| 35268 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501927 via cif-deposit CGI script. |
1501927.cif |
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Users of the data should acknowledge the original authors of the
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