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Information card for entry 4118293
Preview
| Coordinates | 4118293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ubsc12 |
|---|---|
| Formula | C31 H26 Cl2 O |
| Calculated formula | C31 H26 Cl2 O |
| SMILES | Clc1cc2C[C@H]3OC(C[C@]3(Cc2cc1)Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1.Clc1cc2C[C@@H]3OC(C[C@@]3(Cc2cc1)Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Copper-Catalyzed Intramolecular Alkene Carboetherification: Synthesis of Fused-Ring and Bridged-Ring Tetrahydrofurans |
| Authors of publication | Yan Miller; Lei Miao; Azade S. Hosseini; Sherry R. Chemler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 12149 - 12156 |
| a | 19.425 ± 0.003 Å |
| b | 10.67 ± 0.0015 Å |
| c | 25.538 ± 0.004 Å |
| α | 90° |
| β | 110.452 ± 0.003° |
| γ | 90° |
| Cell volume | 4959.5 ± 1.3 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 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 | 0.0941 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| 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 |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118293.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118293.cif |
| 75817 | 2013-03-13 | cif/ Adding structures of 4118293 via cif-deposit CGI script. |
4118293.cif |
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Users of the data should acknowledge the original authors of the
structural data.