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Information card for entry 1505234
Preview
| Coordinates | 1505234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-(4-bromophenyl)-5-(4-tert-butylphenyl)furan |
|---|---|
| Formula | C20 H19 Br O |
| Calculated formula | C20 H19 Br O |
| SMILES | Brc1ccc(cc1)c1ccc(o1)c1ccc(cc1)C(C)(C)C |
| Title of publication | Room temperature zinc chloride-catalyzed cycloisomerization of Alk-3-yn-1-ones: synthesis of substituted furans. |
| Authors of publication | Sniady, Adam; Durham, Audrey; Morreale, Marco S.; Wheeler, Kraig A.; Dembinski, Roman |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 1175 - 1178 |
| a | 7.7441 ± 0.0005 Å |
| b | 6.2696 ± 0.0005 Å |
| c | 35.046 ± 0.003 Å |
| α | 90° |
| β | 92.327 ± 0.007° |
| γ | 90° |
| Cell volume | 1700.2 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505234.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. |
1505234.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505234.cif |
| 45443 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505234 via cif-deposit CGI script. |
1505234.cif |
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Users of the data should acknowledge the original authors of the
structural data.