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Information card for entry 1513454
Preview
| Coordinates | 1513454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H24 O3 |
|---|---|
| Calculated formula | C28 H24 O3 |
| SMILES | O1C(=C2[C@H](C1)[C@H]([C@H](C(=C2)c1ccccc1)C(=O)OC)c1ccccc1)c1ccccc1.O1C(=C2[C@@H](C1)[C@@H]([C@@H](C(=C2)c1ccccc1)C(=O)OC)c1ccccc1)c1ccccc1 |
| Title of publication | Highly Stereoselective Generation of Complex Oxy-Bicyclic Scaffolds via an Atom-Economic Pd(II)-Catalyzed Hydroalkynylation, Isomerization and Diels-Alder Cycloaddition Sequence. |
| Authors of publication | Shen, Ruwei; Chen, Ke; Deng, Qiulin; Yang, Jianjun; Zhang, Lixiong |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 1208 - 1211 |
| a | 10.2556 ± 0.0007 Å |
| b | 24.4715 ± 0.0015 Å |
| c | 9.0713 ± 0.0008 Å |
| α | 90° |
| β | 106.55 ± 0.008° |
| γ | 90° |
| Cell volume | 2182.3 ± 0.3 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 | 0.0807 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513454.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. |
1513454.cif |
| 104588 | 2014-03-11 | cif/ Adding structures of 1513454 via cif-deposit CGI script. |
1513454.cif |
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Users of the data should acknowledge the original authors of the
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