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Information card for entry 7153025
Preview
| Coordinates | 7153025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H22 Br2 O4 |
|---|---|
| Calculated formula | C36 H22 Br2 O4 |
| SMILES | c1(ccc(cc1)c1c(c(c(c2ccccc2)o1)C(=O)c1ccccc1)c1ccccc1OC(=O)c1ccc(cc1)Br)Br |
| Title of publication | Chemoselective synthesis of tetrasubstituted furans via intramolecular Wittig reactions: mechanism and theoretical analysis. |
| Authors of publication | Lee, Yu-Ting; Lee, Yen-Te; Lee, Chia-Jui; Sheu, Chia-Ning; Lin, Bo-Yu; Wang, Jeng-Han; Lin, Wenwei |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 31 |
| Pages of publication | 5156 - 5161 |
| a | 16.6326 ± 0.0007 Å |
| b | 18.9665 ± 0.0008 Å |
| c | 9.2524 ± 0.0004 Å |
| α | 90° |
| β | 97.506 ± 0.002° |
| γ | 90° |
| Cell volume | 2893.8 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153025.cif |
| 180316 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153025.cif |
| 87731 | 2013-08-27 | cif/ Adding structures of 7153022, 7153023, 7153024, 7153025 via cif-deposit CGI script. |
7153025.cif |
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Users of the data should acknowledge the original authors of the
structural data.