Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121630
Preview
| Coordinates | 4121630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H29 Br O2 |
|---|---|
| Calculated formula | C31 H29 Br O2 |
| SMILES | Br[C@H](c1ccccc1)[C@]1(OC[C@](C1)(CO)Cc1ccccc1)c1ccc(cc1)c1ccccc1 |
| Title of publication | Catalytic Asymmetric Bromoetherification and Desymmetrization of Olefinic 1,3-Diols with C2-Symmetric Sulfides. |
| Authors of publication | Ke, Zhihai; Tan, Chong Kiat; Chen, Feng; Yeung, Ying-Yeung |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 15 |
| Pages of publication | 5627 |
| a | 6.074 ± 0.003 Å |
| b | 8.408 ± 0.003 Å |
| c | 24.076 ± 0.011 Å |
| α | 92.153 ± 0.01° |
| β | 90.801 ± 0.009° |
| γ | 92.691 ± 0.012° |
| Cell volume | 1227.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1272 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121630.cif |
| 179018 | 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 4/12/16. |
4121630.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 {}' |
4121630.cif |
| 110326 | 2014-04-18 | cif/ Updating files of 4121629, 4121630 Original log message: Adding full bibliography for 4121629--4121630.cif. |
4121630.cif |
| 109134 | 2014-04-09 | cif/ Adding structures of 4121630 via cif-deposit CGI script. |
4121630.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.