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Information card for entry 4025767
Preview
| Coordinates | 4025767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JC2-019 |
|---|---|
| Chemical name | Methyl 3,3-Dimethyl-9-oxo-2,4-dioxabicyclo[3.3.1]nonane-7β-carboxylate |
| Formula | C11 H16 O5 |
| Calculated formula | C11 H16 O5 |
| SMILES | O=C1[C@H]2OC(O[C@@H]1CC(C2)C(=O)OC)(C)C |
| Title of publication | Stereoselective α,α'-Annelation Reactions of 1,3-Dioxan-5-ones |
| Authors of publication | Tyrone C. Casey; Julie Carlisle; Patrizia Tisselli; Louise Male; Neil Spencer; Richard S. Grainger |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7461 - 7464 |
| a | 6.0448 ± 0.0002 Å |
| b | 8.1728 ± 0.0003 Å |
| c | 22.5871 ± 0.0008 Å |
| α | 90° |
| β | 91.388 ± 0.001° |
| γ | 90° |
| Cell volume | 1115.54 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178436 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/57. |
4025767.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025767.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025767.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' ) & |
4025767.cif |
| 11572 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025767 via cif-deposit CGI script. |
4025767.cif |
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