Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4112771
Preview
| Coordinates | 4112771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 O4 |
|---|---|
| Calculated formula | C21 H22 O4 |
| SMILES | O1[C@@H]([C@H](C=C[C@H]1COc1ccc(OC)cc1)C)C(=O)c1ccccc1 |
| Title of publication | Regio- and Diastereoselective Rhodium-Catalyzed Allylic Substitution with Acyclic α-Alkoxy-Substituted Copper(I) Enolates: Stereodivergent Approach to 2,3,6-Trisubstituted Dihydropyrans |
| Authors of publication | P. Andrew Evans; Michael J. Lawler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8642 - 8643 |
| a | 11.8023 ± 0.0007 Å |
| b | 5.5042 ± 0.0003 Å |
| c | 14.5073 ± 0.0008 Å |
| α | 90° |
| β | 111.572 ± 0.001° |
| γ | 90° |
| Cell volume | 876.42 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0344 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112771.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4112771.cif |
| 178898 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27. |
4112771.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112771.cif |
| 65184 | 2012-09-05 | cif/ Adding structures of 4112771 via cif-deposit CGI script. |
4112771.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.