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Information card for entry 4025765
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Coordinates | 4025765.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Methyl 3,3-Dimethyl-9-oxo-2,4-dioxabicyclo[3.3.1]nonane-7α-carboxylate |
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Formula | C11 H16 O5 |
Calculated formula | C11 H16 O5 |
SMILES | C1(=O)[C@@H]2CC(C[C@H]1OC(C)(C)O2)C(=O)OC |
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 | 7.9524 ± 0.0002 Å |
b | 8.2007 ± 0.0002 Å |
c | 9.4468 ± 0.0002 Å |
α | 108.738 ± 0.001° |
β | 107.45 ± 0.002° |
γ | 94.121 ± 0.002° |
Cell volume | 546.84 ± 0.02 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0462 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for significantly intense reflections | 0.0871 |
Weighted residual factors for all reflections included in the refinement | 0.0933 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
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. |
4025765.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025765.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025765.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' ) & |
4025765.cif |
11570 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025765 via cif-deposit CGI script. |
4025765.cif |
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