Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151717
Preview
| Coordinates | 7151717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H9 I O3 |
|---|---|
| Calculated formula | C17 H9 I O3 |
| SMILES | Ic1c2C(=O)c3c(Oc2oc1c1ccccc1)cccc3 |
| 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 | 12.173 ± 0.002 Å |
| b | 14.445 ± 0.002 Å |
| c | 8.223 ± 0.002 Å |
| α | 90° |
| β | 103.46 ± 0.02° |
| γ | 90° |
| Cell volume | 1406.2 ± 0.5 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 | 0.1292 |
| Residual factor for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections | 0.3093 |
| Weighted residual factors for significantly intense reflections | 0.2532 |
| Weighted residual factors for all reflections included in the refinement | 0.3093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9991 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151717.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151717.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151717.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151717.cif |
| 15003 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151717, 7151718 via cif-deposit CGI script. |
7151717.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.