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Information card for entry 1516968
Preview
| Coordinates | 1516968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 Br O4 |
|---|---|
| Calculated formula | C23 H19 Br O4 |
| SMILES | Br[C@@H]1[C@@H](OC(=O)c2cccc3c2cccc3)c2c(CC1)ccc(c2)C(=O)OC |
| 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 | 8.0129 ± 0.0019 Å |
| b | 8.8764 ± 0.0018 Å |
| c | 14.284 ± 0.003 Å |
| α | 75.661 ± 0.009° |
| β | 88.56 ± 0.011° |
| γ | 73.636 ± 0.007° |
| Cell volume | 943.3 ± 0.4 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
1516968.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. |
1516968.cif |
| 121372 | 2014-08-05 | cif/ Updating files of 1516968, 1516969, 1516970, 1516971, 1516972 Original log message: Adding full bibliography for 1516968--1516972.cif. |
1516968.cif |
| 119797 | 2014-07-09 | cif/ Adding structures of 1516968 via cif-deposit CGI script. |
1516968.cif |
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Users of the data should acknowledge the original authors of the
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