Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516971
Preview
| Coordinates | 1516971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 Br O2 |
|---|---|
| Calculated formula | C21 H17 Br O2 |
| SMILES | Br[C@@H]1[C@@H](OC(=O)c2cccc3ccccc23)c2c(CC1)cccc2 |
| Title of publication | Catalytic Asymmetric Intermolecular Bromoesterification of Unfunctionalized Olefins. |
| Authors of publication | Li, Lijun; Su, Cunxiang; Liu, Xiaoqin; Tian, Hua; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 14 |
| Pages of publication | 3728 |
| a | 20.888 ± 0.012 Å |
| b | 7.515 ± 0.004 Å |
| c | 14.089 ± 0.008 Å |
| α | 90° |
| β | 129.736 ± 0.006° |
| γ | 90° |
| Cell volume | 1700.7 ± 1.7 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516971.cif |
| 176729 | 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. |
1516971.cif |
| 121372 | 2014-08-05 | cif/ Updating files of 1516968, 1516969, 1516970, 1516971, 1516972 Original log message: Adding full bibliography for 1516968--1516972.cif. |
1516971.cif |
| 119800 | 2014-07-09 | cif/ Adding structures of 1516971 via cif-deposit CGI script. |
1516971.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.