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Information card for entry 7153024
Preview
| Coordinates | 7153024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H22 Br N O3 |
|---|---|
| Calculated formula | C28 H22 Br N O3 |
| 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 | 12.4196 ± 0.0015 Å |
| b | 13.915 ± 0.002 Å |
| c | 17.027 ± 0.002 Å |
| α | 67.414 ± 0.012° |
| β | 89.449 ± 0.009° |
| γ | 67.009 ± 0.008° |
| Cell volume | 2466.7 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2041 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7153024.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. |
7153024.cif |
| 87731 | 2013-08-27 | cif/ Adding structures of 7153022, 7153023, 7153024, 7153025 via cif-deposit CGI script. |
7153024.cif |
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Users of the data should acknowledge the original authors of the
structural data.