Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503425
Preview
| Coordinates | 1503425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dihydrofuran |
|---|---|
| Chemical name | (E)-5-benzylidene-2-isobutyl-2-methyl-3-phenyl-2,5-dihydrofuran |
| Formula | C22 H24 O |
| Calculated formula | C22 H24 O |
| SMILES | O1C(C(=C/C1=C/c1ccccc1)c1ccccc1)(CC(C)C)C |
| Title of publication | Transmetalation of Z-telluroenynes: stereoselective synthesis of Z-enynols and their application in palladium-catalyzed cyclization. |
| Authors of publication | Schneider, Caroline C.; Caldeira, Helton; Gay, Bibiana M.; Back, Davi F.; Zeni, Gilson |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 936 - 939 |
| a | 14.9632 ± 0.0011 Å |
| b | 18.7349 ± 0.0015 Å |
| c | 6.3505 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1780.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1299 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503425.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 {}' |
1503425.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503425.cif |
| 37296 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503425 via cif-deposit CGI script. |
1503425.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.