Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123091
Preview
| Coordinates | 4123091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H20 O4 |
|---|---|
| Calculated formula | C14 H20 O4 |
| SMILES | O1C(=C[C@@H](C/C1=C(\C(=O)CC)C)C)C(=O)OCC |
| Title of publication | Highly Enantioselective Synthesis of 3,4-Dihydropyrans through a Phosphine-Catalyzed [4+2] Annulation of Allenones and β,γ-Unsaturated α-Keto Esters. |
| Authors of publication | Yao, Weijun; Dou, Xiaowei; Lu, Yixin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 1 |
| Pages of publication | 54 - 57 |
| a | 6.8511 ± 0.0005 Å |
| b | 11.9553 ± 0.0009 Å |
| c | 16.4478 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1347.19 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179032 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30. |
4123091.cif |
| 130674 | 2015-02-04 | cif/ Updating files of 4123091, 4123092 Original log message: Adding full bibliography for 4123091--4123092.cif. |
4123091.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 {}' |
4123091.cif |
| 128639 | 2014-12-13 | cif/ Adding structures of 4123091 via cif-deposit CGI script. |
4123091.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.