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Information card for entry 1506962
Preview
| Coordinates | 1506962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H18 O3 S2 |
|---|---|
| Calculated formula | C11 H18 O3 S2 |
| SMILES | S1C2(SCCC1)[C@@H](O[C@](CC2)(C=O)C)OC |
| Title of publication | Stereocontrolled construction of either stereoisomer of 12-oxatricyclo[6.3.1.0(2,7)]dodecanes using Prins-pinacol reactions. |
| Authors of publication | Overman, Larry E.; Velthuisen, Emile J. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3853 - 3856 |
| a | 14.0471 ± 0.0006 Å |
| b | 7.9277 ± 0.0003 Å |
| c | 11.5877 ± 0.0005 Å |
| α | 90° |
| β | 102.849 ± 0.001° |
| γ | 90° |
| Cell volume | 1258.11 ± 0.09 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 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 | 0.0221 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
1506962.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. |
1506962.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 {}' |
1506962.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506962.cif |
| 51576 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506959, 1506960, 1506961, 1506962, 1506963, 1506964 via cif-deposit CGI script. |
1506962.cif |
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Users of the data should acknowledge the original authors of the
structural data.