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Information card for entry 1518104
Preview
| Coordinates | 1518104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 Cl2 N O6 |
|---|---|
| Calculated formula | C15 H13 Cl2 N O6 |
| SMILES | C1(=O)c2ccccc2C(=O)N1C(CC(C(=O)OC)(C(=O)OC)Cl)Cl |
| Title of publication | Ring-opening 1,3-dichlorination of donor-acceptor cyclopropanes by iodobenzene dichloride. |
| Authors of publication | Garve, Lennart K. B.; Barkawitz, Philip; Jones, Peter G.; Werz, Daniel B. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 5804 - 5807 |
| a | 13.0065 ± 0.0004 Å |
| b | 9.6974 ± 0.0003 Å |
| c | 13.4106 ± 0.0005 Å |
| α | 90° |
| β | 108.156 ± 0.004° |
| γ | 90° |
| Cell volume | 1607.25 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518104.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 {}' |
1518104.cif |
| 127272 | 2014-11-12 | cif/ Updating files of 1518104 Original log message: Adding full bibliography for 1518104.cif. |
1518104.cif |
| 125788 | 2014-10-23 | cif/ Adding structures of 1518104 via cif-deposit CGI script. |
1518104.cif |
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Users of the data should acknowledge the original authors of the
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