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Information card for entry 7113223
Preview
| Coordinates | 7113223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 I N O |
|---|---|
| Calculated formula | C13 H12 I N O |
| SMILES | C1C2CC(=C2c2ccccc2N1C(=O)C)I |
| Title of publication | Facile formation of iodocyclobutenes by a ruthenium-catalyzed enyne cycloisomerization |
| Authors of publication | Fürstner, Alois; Schlecker, Andreas; Lehmann, Christian W. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2007 |
| Journal issue | 41 |
| Pages of publication | 4277 - 4279 |
| a | 24.4838 ± 0.0008 Å |
| b | 8.0709 ± 0.0003 Å |
| c | 12.1166 ± 0.0004 Å |
| α | 90° |
| β | 104.469 ± 0.002° |
| γ | 90° |
| Cell volume | 2318.38 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Duplicate of | 7102224 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210767 (current) | 2018-09-10 | cif/7/ Updating bibliography in entries 7102224, 7113223. Marking entry 7113223 as a duplicate of entry 7102224. |
7113223.cif |
| 180246 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/32. |
7113223.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7113223.cif |
| 113392 | 2014-05-12 | cif/ Adding structures of 7113223 via cif-deposit CGI script. |
7113223.cif |
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Users of the data should acknowledge the original authors of the
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