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Information card for entry 7116346
Preview
| Coordinates | 7116346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-(4-bromophenyl)-5-phenyl-3,4-dihydro-2H-pyran |
|---|---|
| Formula | C17 H15 Br O |
| Calculated formula | C17 H15 Br O |
| SMILES | Brc1ccc(cc1)C1=C(CCCO1)c1ccccc1 |
| Title of publication | Cu-catalyzed intramolecular aryl-etherification reactions of alkoxyl alkynes with diaryliodonium salts via cleavage of a stable C-O bond |
| Authors of publication | Jing Chen; Chao Chen; Junjie Chen; Guohua Wang; Hongmei Qu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 1356 |
| a | 5.7276 ± 0.0019 Å |
| b | 18.038 ± 0.007 Å |
| c | 13.687 ± 0.005 Å |
| α | 90° |
| β | 100.05 ± 0.03° |
| γ | 90° |
| Cell volume | 1392.4 ± 0.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.25 |
| 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. |
7116346.cif |
| 180277 | 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 7/11/63. |
7116346.cif |
| 129594 | 2015-01-13 | cif/ Adding structures of 7116346 via cif-deposit CGI script. |
7116346.cif |
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Users of the data should acknowledge the original authors of the
structural data.