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Information card for entry 1504884
Preview
| Coordinates | 1504884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H18 Cl2 O |
|---|---|
| Calculated formula | C15 H18 Cl2 O |
| SMILES | ClC(=C(\Cl)C)\O[C@@H]1[C@H](CCCC1)c1ccccc1 |
| Title of publication | Ynol ethers from dichloroenol ethers: mechanistic elucidation through 35Cl labeling. |
| Authors of publication | Darses, Benjamin; Milet, Anne; Philouze, Christian; Greene, Andrew E.; Poisson, Jean-François |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 20 |
| Pages of publication | 4445 - 4447 |
| a | 18.507 ± 0.001 Å |
| b | 7.3736 ± 0.0009 Å |
| c | 10.893 ± 0.001 Å |
| α | 90° |
| β | 90.553 ± 0.006° |
| γ | 90° |
| Cell volume | 1486.4 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0412 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0632 |
| Goodness-of-fit parameter for all reflections | 1.957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504884.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504884.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 {}' |
1504884.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504884.cif |
| 42434 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504884 via cif-deposit CGI script. |
1504884.cif |
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Users of the data should acknowledge the original authors of the
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