Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025766
Preview
| Coordinates | 4025766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Methyl 9-Oxo-3α-phenyl-2,4-dioxabicyclo[3.3.1]nonane-7α-carboxylate |
|---|---|
| Formula | C15 H16 O5 |
| Calculated formula | C15 H16 O5 |
| SMILES | C1(=O)[C@@H]2CC(C[C@H]1OC(c1ccccc1)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 | 13.3302 ± 0.0001 Å |
| b | 6.0018 ± 0.0001 Å |
| c | 16.818 ± 0.0001 Å |
| α | 90° |
| β | 101.744 ± 0.001° |
| γ | 90° |
| Cell volume | 1317.36 ± 0.03 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4025766.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025766.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025766.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' ) & |
4025766.cif |
| 11571 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025766 via cif-deposit CGI script. |
4025766.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.