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Information card for entry 7151718
Preview
| Coordinates | 7151718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H12 I2 O3 |
|---|---|
| Calculated formula | C18 H12 I2 O3 |
| SMILES | I/C(=C(I)\c1c(=O)oc2c(c1OC)cccc2)c1ccccc1 |
| Title of publication | Iodocyclization versus diiodination in the reaction of 3-alkynyl-4-methoxycoumarins with iodine: Synthesis of 3-iodofuro[2,3-b]chromones. |
| Authors of publication | Raffa, Guillaume; Belot, Sébastien; Balme, Geneviève; Monteiro, Nuno |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 1474 - 1478 |
| a | 18.6185 ± 0.0003 Å |
| b | 14.0017 ± 0.0003 Å |
| c | 14.1965 ± 0.0003 Å |
| α | 90° |
| β | 107.82 ± 0.002° |
| γ | 90° |
| Cell volume | 3523.34 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for all reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0021 |
| Diffraction radiation wavelength | 0.7107 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. |
7151718.cif |
| 180303 | 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 7/15/17. |
7151718.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151718.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151718.cif |
| 15003 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151717, 7151718 via cif-deposit CGI script. |
7151718.cif |
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Users of the data should acknowledge the original authors of the
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