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Information card for entry 7151040
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| Coordinates | 7151040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1R*,3S*,6R*)-methyl-2,2-dimethyl-5-oxo-4,7- dioxabicyclo(4.1.0) heptane-3-carboxylate |
|---|---|
| Chemical name | (1R*,3S*,6R*)-methyl-2,2-dimethyl-5-oxo-4,7-dioxabicyclo[4.1.0] heptane-3-carboxylate |
| Formula | C9 H12 O5 |
| Calculated formula | C9 H12 O5 |
| SMILES | O=C1[C@@H]2O[C@@H]2C([C@H](O1)C(=O)OC)(C)C.O=C1[C@H]2O[C@H]2C([C@@H](O1)C(=O)OC)(C)C |
| Title of publication | Spiroketals via oxidative rearrangement of enol ethers. |
| Authors of publication | Waller, David L.; Stephenson, Corey R. J.; Wipf, Peter |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 58 - 60 |
| a | 25.345 ± 0.017 Å |
| b | 6.038 ± 0.004 Å |
| c | 12.627 ± 0.01 Å |
| α | 90° |
| β | 104.129 ± 0.018° |
| γ | 90° |
| Cell volume | 1874 ± 2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1859 |
| Residual factor for significantly intense reflections | 0.1225 |
| Weighted residual factors for significantly intense reflections | 0.2742 |
| Weighted residual factors for all reflections included in the refinement | 0.3053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151040.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151040.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151040.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7151040.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151040.cif |
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