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Information card for entry 1506902
Preview
| Coordinates | 1506902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 5-endo-6-exo-bis(chloromethanesulfonyl)bicyclo[2.2.1]hept-2-ene |
|---|---|
| Formula | C9 H12 Cl2 O4 S2 |
| Calculated formula | C9 H12 Cl2 O4 S2 |
| SMILES | S(=O)(=O)([C@H]1[C@H]2C=C[C@H](C2)[C@@H]1S(=O)(=O)CCl)CCl.S(=O)(=O)([C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1S(=O)(=O)CCl)CCl |
| Title of publication | Chloromethanesulfonylethene and dichloromethanesulfonylethene: new reagents for tandem Diels-Alder/Ramberg-Bäcklund reactions. |
| Authors of publication | Block, Eric; Jeon, Hak Rim; Zhang, Shao-Zhong; Dikarev, Evgeny V. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 437 - 440 |
| a | 9.9279 ± 0.0006 Å |
| b | 7.8341 ± 0.0004 Å |
| c | 15.8873 ± 0.0009 Å |
| α | 90° |
| β | 95.946 ± 0.001° |
| γ | 90° |
| Cell volume | 1229.01 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1506902.cif |
| 176729 | 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. |
1506902.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 {}' |
1506902.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506902.cif |
| 51531 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506902 via cif-deposit CGI script. |
1506902.cif |
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Users of the data should acknowledge the original authors of the
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